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

C11H10N4S — CID 169360231

IUPACmethyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)c(C#N)c1)NC#N
InChIInChI=1S/C11H10N4S/c1-8-3-4-10(5-9(8)6-12)15-11(16-2)14-7-13/h3-5H,1-2H3,(H,14,15)
InChIKeyPRQJLPDBMSRPER-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.29
Rot. Bonds1

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

methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate (PubChem CID 169360231) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
PubChem CID169360231
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Namemethyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)c(C#N)c1)NC#N
InChIInChI=1S/C11H10N4S/c1-8-3-4-10(5-9(8)6-12)15-11(16-2)14-7-13/h3-5H,1-2H3,(H,14,15)
InChIKeyPRQJLPDBMSRPER-UHFFFAOYSA-N
XLogP2.29
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.29
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'}

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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-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate (CID 169360231) is methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate is CS/C(=N\c1ccc(C)c(C#N)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate?
The InChIKey is PRQJLPDBMSRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-8-3-4-10(5-9(8)6-12)15-11(16-2)14-7-13/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate has a molecular weight of 230.30 g/mol, XLogP of 2.29, 1 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-cyano-4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 169360231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).