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

C11H12N4OS — CID 134547413

IUPACmethyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(N)=O)c(C)c1)NC#N
InChIInChI=1S/C11H12N4OS/c1-7-5-8(3-4-9(7)10(13)16)15-11(17-2)14-6-12/h3-5H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyMXEPSXNAHBASFU-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.52
Rot. Bonds2

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

methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 134547413) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID134547413
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Namemethyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(N)=O)c(C)c1)NC#N
InChIInChI=1S/C11H12N4OS/c1-7-5-8(3-4-9(7)10(13)16)15-11(17-2)14-6-12/h3-5H,1-2H3,(H2,13,16)(H,14,15)
InChIKeyMXEPSXNAHBASFU-UHFFFAOYSA-N
XLogP1.52
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate (CID 134547413) is methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(C(N)=O)c(C)c1)NC#N.
What is the InChIKey of methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is MXEPSXNAHBASFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-5-8(3-4-9(7)10(13)16)15-11(17-2)14-6-12/h3-5H,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 248.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-carbamoyl-3-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 134547413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).