methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate

C12H15N3S — CID 129132031

IUPACmethyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(C)c(C)c1)NC#N
InChIInChI=1S/C12H15N3S/c1-8-5-11(6-9(2)10(8)3)15-12(16-4)14-7-13/h5-6H,1-4H3,(H,14,15)
InChIKeyXZIOUPKVDCAWMT-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.03
Rot. Bonds1

About methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate

methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate (PubChem CID 129132031) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
PubChem CID129132031
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Namemethyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(C)c(C)c1)NC#N
InChIInChI=1S/C12H15N3S/c1-8-5-11(6-9(2)10(8)3)15-12(16-4)14-7-13/h5-6H,1-4H3,(H,14,15)
InChIKeyXZIOUPKVDCAWMT-UHFFFAOYSA-N
XLogP3.03
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.03
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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Related Compounds

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
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-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
CID 123638316
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
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'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate (CID 129132031) is methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate is CS/C(=N\c1cc(C)c(C)c(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate?
The InChIKey is XZIOUPKVDCAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-8-5-11(6-9(2)10(8)3)15-12(16-4)14-7-13/h5-6H,1-4H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate has a molecular weight of 233.34 g/mol, XLogP of 3.03, 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'-(3,4,5-trimethylphenyl)carbamimidothioate is sourced from PubChem (CID 129132031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).