N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C13H12N2OS2 — CID 18167655

IUPACN-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc[nH]c2=S)c1
InChIInChI=1S/C13H12N2OS2/c1-18-10-5-2-4-9(8-10)15-12(16)11-6-3-7-14-13(11)17/h2-8H,1H3,(H,14,17)(H,15,16)
InChIKeyHRVALUDBFMKQLC-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.72
Rot. Bonds3

About N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 18167655) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID18167655
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC NameN-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc[nH]c2=S)c1
InChIInChI=1S/C13H12N2OS2/c1-18-10-5-2-4-9(8-10)15-12(16)11-6-3-7-14-13(11)17/h2-8H,1H3,(H,14,17)(H,15,16)
InChIKeyHRVALUDBFMKQLC-UHFFFAOYSA-N
XLogP3.72
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 18167655) is N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CSc1cccc(NC(=O)c2ccc[nH]c2=S)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HRVALUDBFMKQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-18-10-5-2-4-9(8-10)15-12(16)11-6-3-7-14-13(11)17/h2-8H,1H3,(H,14,17)(H,15,16).
What are the key properties of N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 276.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 18167655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).