methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate

C16H13N3O2S — CID 169362561

IUPACmethyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)c2ccc(O)cc2)cc1)NC#N
InChIInChI=1S/C16H13N3O2S/c1-22-16(18-10-17)19-13-6-2-11(3-7-13)15(21)12-4-8-14(20)9-5-12/h2-9,20H,1H3,(H,18,19)
InChIKeyCCFUUPDRUPLQGY-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.04
Rot. Bonds3

About methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate (PubChem CID 169362561) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
PubChem CID169362561
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Namemethyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)c2ccc(O)cc2)cc1)NC#N
InChIInChI=1S/C16H13N3O2S/c1-22-16(18-10-17)19-13-6-2-11(3-7-13)15(21)12-4-8-14(20)9-5-12/h2-9,20H,1H3,(H,18,19)
InChIKeyCCFUUPDRUPLQGY-UHFFFAOYSA-N
XLogP3.04
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}

Analyze methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate with MolForge

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Related Compounds

4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate
CID 169364115
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate (CID 169362561) is methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(C(=O)c2ccc(O)cc2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate?
The InChIKey is CCFUUPDRUPLQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-22-16(18-10-17)19-13-6-2-11(3-7-13)15(21)12-4-8-14(20)9-5-12/h2-9,20H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate has a molecular weight of 311.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).