2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide

C9H12N2O2S2 — CID 3002235

IUPAC2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCC(O)CO)c1
InChIInChI=1S/C9H12N2O2S2/c10-9(14)6-1-2-11-8(3-6)15-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H2,10,14)
InChIKeyIPBPIZISKMZUEH-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.16
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide

2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide (PubChem CID 3002235) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide
PubChem CID3002235
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCC(O)CO)c1
InChIInChI=1S/C9H12N2O2S2/c10-9(14)6-1-2-11-8(3-6)15-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H2,10,14)
InChIKeyIPBPIZISKMZUEH-UHFFFAOYSA-N
XLogP0.16
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide 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 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide (CID 3002235) is 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide is NC(=S)c1ccnc(SCC(O)CO)c1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide?
The InChIKey is IPBPIZISKMZUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c10-9(14)6-1-2-11-8(3-6)15-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H2,10,14).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide?
2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide has a molecular weight of 244.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)pyridine-4-carbothioamide is sourced from PubChem (CID 3002235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).