Showing metabocard for cyanamide (MMDBc0054406)

Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:01 UTC
Update Date2025-10-07 16:04:12 UTC
Metabolite IDMMDBc0054406
Metabolite Identification
Common Namecyanamide
DescriptionCyanamide is a small organic compound classified as a nitrogen-containing heterocycle. Its chemical structure features a carbon atom double-bonded to a nitrogen atom and single-bonded to an amine group, making it a versatile building block in organic synthesis. Cyanamide participates in various chemical pathways, including the cleavage of CS-CN bonds, leading to the formation of multiple carbodiimides and thiiranes (PMID:41011604 ). Additionally, it is involved in metal-free multicomponent reactions that synthesize bioactive compounds, utilizing sulfur donors and serving as a nitrogen source (PMID:40952040 ). Cyanamide also plays a role in promoting the synthesis of adenosine monophosphates (AMPs) from phosphate and adenosine, particularly when combined with urea (PMID:40942112 ). Furthermore, it has been utilized in visible-light-induced reactions, enabling the trifluoromethylation of N-cyanamide with alkenes and facilitating the synthesis of polycyclic quinazolinones (PMID:40937729 ). Overall, cyanamide's unique structure and reactivity make it a significant compound in both synthetic organic chemistry and various biochemical pathways.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ad35ef950>


  Mrv0541 02231216222D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ad35ef950>

HMDB0250603
     RDKit          3D
Cyanamide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.8605   -0.0552    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.0279    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.0202   -0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.8470   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.9098   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9ad35ef950>


  Mrv0541 02231216222D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054406

> <DATABASE_NAME>
MIME

> <SMILES>
NC#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2N2/c2-1-3/h2H2

> <INCHI_KEY>
XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <FORMULA>
CH2N2

> <MOLECULAR_WEIGHT>
42.04

> <EXACT_MASS>
42.021798074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.67574369418521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminoformonitrile

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.6449423693333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868942949009032

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
10.8777

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9ad35ef950>

HMDB0250603
     RDKit          3D
Cyanamide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.8605   -0.0552    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.0279    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.0202   -0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.8470   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.9098   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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PDB for #<Metabolite:0x00007f9ad35ef950>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       3.080   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f9ad35ef950>

COMPND    HMDB0250603
HETATM    1  N1  UNL     1       1.860  -0.055   0.539  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.763  -0.028   0.151  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.545   0.020  -0.310  1.00  0.00           N  
HETATM    4  H1  UNL     1      -1.014  -0.847  -0.612  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.065   0.910  -0.359  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    5
END
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SMILES for #<Metabolite:0x00007f9ad35ef950>

NC#N
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INCHI for #<Metabolite:0x00007f9ad35ef950>

InChI=1S/CH2N2/c2-1-3/h2H2
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Synonyms
ValueSource
AmidocyanogenChEBI
CarbamonitrileChEBI
CarbodiimideChEBI
CyanoamineChEBI
H2N-C#NChEBI
NH2CNChEBI
AbstemMeSH
Calcium carbimideMeSH
Calcium cyanamideMeSH
Calcium cyanamide, citratedMeSH
Calcium salt cyanamideMeSH
CarbimideMeSH
Carbimide, calciumMeSH
Citrated calcium cyanamideMeSH
ColmeMeSH
Cyanamide, calciumMeSH
Cyanamide, calcium (1:1) saltMeSH
Cyanamide, calcium (2:1) saltMeSH
Cyanamide, calcium saltMeSH
Cyanamide, citrated calciumMeSH
TemposilMeSH
Ipsen brand OF calcium carbimideMeSH
Molecular FormulaCH2N2
Average Mass42.04
Monoisotopic Mass42.021798074
IUPAC Nameaminoformonitrile
Traditional Namecyanamide
CAS Registry NumberNot Available
SMILES
NC#N
InChI Identifier
InChI=1S/CH2N2/c2-1-3/h2H2
InChI KeyXZMCDFZZKTWFGF-UHFFFAOYSA-N