methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate

C16H14N4OS — CID 169364868

IUPACmethyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)Nc1ccccc1)NC#N
InChIInChI=1S/C16H14N4OS/c1-22-16(18-11-17)20-14-10-6-5-9-13(14)15(21)19-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)(H,19,21)
InChIKeyKEDPPVJFKBFKGG-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.36
Rot. Bonds3

About methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate (PubChem CID 169364868) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
PubChem CID169364868
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Namemethyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)Nc1ccccc1)NC#N
InChIInChI=1S/C16H14N4OS/c1-22-16(18-11-17)20-14-10-6-5-9-13(14)15(21)19-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)(H,19,21)
InChIKeyKEDPPVJFKBFKGG-UHFFFAOYSA-N
XLogP3.36
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
CID 164666940
CID 164666940
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate (CID 169364868) is methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1C(=O)Nc1ccccc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate?
The InChIKey is KEDPPVJFKBFKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-22-16(18-11-17)20-14-10-6-5-9-13(14)15(21)19-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate has a molecular weight of 310.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).