methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate

C16H15N3S2 — CID 129016016

IUPACmethyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2ccccc2)c(C)c1)NC#N
InChIInChI=1S/C16H15N3S2/c1-12-10-13(19-16(20-2)18-11-17)8-9-15(12)21-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,18,19)
InChIKeyBPPYIIJEDYQJHX-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.57
Rot. Bonds3

About methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate

methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate (PubChem CID 129016016) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
PubChem CID129016016
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Namemethyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2ccccc2)c(C)c1)NC#N
InChIInChI=1S/C16H15N3S2/c1-12-10-13(19-16(20-2)18-11-17)8-9-15(12)21-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,18,19)
InChIKeyBPPYIIJEDYQJHX-UHFFFAOYSA-N
XLogP4.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
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'}

Analyze methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
CID 123638316

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate (CID 129016016) is methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate is CS/C(=N\c1ccc(Sc2ccccc2)c(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate?
The InChIKey is BPPYIIJEDYQJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-12-10-13(19-16(20-2)18-11-17)8-9-15(12)21-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate has a molecular weight of 313.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate is sourced from PubChem (CID 129016016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).