N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide

C13H12N2OS2 — CID 14510237

IUPACN-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
SMILESCS(=O)c1ccc(NC(=S)c2ccccn2)cc1
InChIInChI=1S/C13H12N2OS2/c1-18(16)11-7-5-10(6-8-11)15-13(17)12-4-2-3-9-14-12/h2-9H,1H3,(H,15,17)
InChIKeyXEPGLSILFHDVGR-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.61
Rot. Bonds3

About N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide

N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide (PubChem CID 14510237) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
PubChem CID14510237
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC NameN-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
SMILESCS(=O)c1ccc(NC(=S)c2ccccn2)cc1
InChIInChI=1S/C13H12N2OS2/c1-18(16)11-7-5-10(6-8-11)15-13(17)12-4-2-3-9-14-12/h2-9H,1H3,(H,15,17)
InChIKeyXEPGLSILFHDVGR-UHFFFAOYSA-N
XLogP2.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
N-(4-fluorophenyl)pyridine-2-carbothioamide
CID 14510216
N-(4-methylsulfanylphenyl)pyridine-2-carbothioamide
CID 14510213
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
CID 154643122
N-(4-methylsulfinylphenyl)-4-pyrazol-1-ylpyridine-2-carboxamide
CID 71994536
N-[4-[(2-chlorophenyl)-methylsulfinamoyl]phenyl]pyridine-2-carboxamide
CID 91335326
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
CID 164738417
N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 821516
dichloromanganese;bis(N-(4-methylphenyl)pyridine-2-carboxamide)
CID 11455628
1-pyridin-2-ylethanethione
CID 89010255
N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
CID 802864

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide (CID 14510237) is N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide is CS(=O)c1ccc(NC(=S)c2ccccn2)cc1.
What is the InChIKey of N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide?
The InChIKey is XEPGLSILFHDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-18(16)11-7-5-10(6-8-11)15-13(17)12-4-2-3-9-14-12/h2-9H,1H3,(H,15,17).
What are the key properties of N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide?
N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide has a molecular weight of 276.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 14510237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).