methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate

C13H13N5S — CID 169362031

IUPACmethyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)cc1C)NC#N
InChIInChI=1S/C13H13N5S/c1-10-7-11(18-6-5-15-9-18)3-4-12(10)17-13(19-2)16-8-14/h3-7,9H,1-2H3,(H,16,17)
InChIKeyDTBLUSKUEBIDQB-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.60
Rot. Bonds2

About methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate

methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate (PubChem CID 169362031) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
PubChem CID169362031
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Namemethyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)cc1C)NC#N
InChIInChI=1S/C13H13N5S/c1-10-7-11(18-6-5-15-9-18)3-4-12(10)17-13(19-2)16-8-14/h3-7,9H,1-2H3,(H,16,17)
InChIKeyDTBLUSKUEBIDQB-UHFFFAOYSA-N
XLogP2.60
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
CID 169360878
methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
CID 169362702
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987
methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362329
4-imidazol-1-yl-2-methylaniline
CID 14450260
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
4-imidazol-1-yl-2-methylbenzamide
CID 81276047

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate (CID 169362031) is methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate is CS/C(=N\c1ccc(-n2ccnc2)cc1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate?
The InChIKey is DTBLUSKUEBIDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-10-7-11(18-6-5-15-9-18)3-4-12(10)17-13(19-2)16-8-14/h3-7,9H,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate has a molecular weight of 271.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate is sourced from PubChem (CID 169362031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).