methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate

C11H13N3S — CID 3495063

IUPACmethyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)c(C)c1)NC#N
InChIInChI=1S/C11H13N3S/c1-8-4-5-10(6-9(8)2)14-11(15-3)13-7-12/h4-6H,1-3H3,(H,13,14)
InChIKeyVJDFVCFNOXUOHG-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.72
Rot. Bonds1

About methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate (PubChem CID 3495063) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
PubChem CID3495063
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Namemethyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)c(C)c1)NC#N
InChIInChI=1S/C11H13N3S/c1-8-4-5-10(6-9(8)2)14-11(15-3)13-7-12/h4-6H,1-3H3,(H,13,14)
InChIKeyVJDFVCFNOXUOHG-UHFFFAOYSA-N
XLogP2.72
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate (CID 3495063) is methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate is CS/C(=N\c1ccc(C)c(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate?
The InChIKey is VJDFVCFNOXUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-4-5-10(6-9(8)2)14-11(15-3)13-7-12/h4-6H,1-3H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate has a molecular weight of 219.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 3495063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).