methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate

C17H16N4OS — CID 169362660

IUPACmethyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NC(=O)c2ccccc2)c(C)c1)NC#N
InChIInChI=1S/C17H16N4OS/c1-12-10-14(20-17(23-2)19-11-18)8-9-15(12)21-16(22)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyWIRAHDPDNUNILM-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.67
Rot. Bonds3

About methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate

methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169362660) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID169362660
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Namemethyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NC(=O)c2ccccc2)c(C)c1)NC#N
InChIInChI=1S/C17H16N4OS/c1-12-10-14(20-17(23-2)19-11-18)8-9-15(12)21-16(22)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyWIRAHDPDNUNILM-UHFFFAOYSA-N
XLogP3.67
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.67
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'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate (CID 169362660) is methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(NC(=O)c2ccccc2)c(C)c1)NC#N.
What is the InChIKey of methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is WIRAHDPDNUNILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-10-14(20-17(23-2)19-11-18)8-9-15(12)21-16(22)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 324.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).