3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide

C11H15N3O2S3 — CID 106597890

IUPAC3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)NC1CCSCC1
InChIInChI=1S/C11H15N3O2S3/c12-11(17)10-9(2-1-5-13-10)19(15,16)14-8-3-6-18-7-4-8/h1-2,5,8,14H,3-4,6-7H2,(H2,12,17)
InChIKeyAYSIRJMELHWKPM-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.89
Rot. Bonds4

About 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide

3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 106597890) has the molecular formula C11H15N3O2S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID106597890
Molecular FormulaC11H15N3O2S3
Molecular Weight317.46 g/mol
Exact Mass317.03
IUPAC Name3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)NC1CCSCC1
InChIInChI=1S/C11H15N3O2S3/c12-11(17)10-9(2-1-5-13-10)19(15,16)14-8-3-6-18-7-4-8/h1-2,5,8,14H,3-4,6-7H2,(H2,12,17)
InChIKeyAYSIRJMELHWKPM-UHFFFAOYSA-N
XLogP0.89
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(thian-4-ylsulfamoyl)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

3-(oxan-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597324
3-[(5-oxopyrrolidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106189206
3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596742
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
3-[(2-methylcyclopentyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597307
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylacetamide
CID 106596660
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-(ethylamino)-N-(thian-4-yl)pyridine-2-sulfonamide
CID 103307536
N-[2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 106597853

Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide (CID 106597890) is 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)NC1CCSCC1.
What is the InChIKey of 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is AYSIRJMELHWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S3/c12-11(17)10-9(2-1-5-13-10)19(15,16)14-8-3-6-18-7-4-8/h1-2,5,8,14H,3-4,6-7H2,(H2,12,17).
What are the key properties of 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide?
3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 317.46 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106597890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).