1,3-thiazole-2-carbothioamide

C4H4N2S2 — CID 15166172

IUPAC1,3-thiazole-2-carbothioamide
SMILESNC(=S)c1nccs1
InChIInChI=1S/C4H4N2S2/c5-3(7)4-6-1-2-8-4/h1-2H,(H2,5,7)
InChIKeyXDORZTKINJTHOT-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.78
Rot. Bonds1

About 1,3-thiazole-2-carbothioamide

1,3-thiazole-2-carbothioamide (PubChem CID 15166172) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1,3-thiazole-2-carbothioamide.

Molecular Properties

Compound Name1,3-thiazole-2-carbothioamide
PubChem CID15166172
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Name1,3-thiazole-2-carbothioamide
SMILESNC(=S)c1nccs1
InChIInChI=1S/C4H4N2S2/c5-3(7)4-6-1-2-8-4/h1-2H,(H2,5,7)
InChIKeyXDORZTKINJTHOT-UHFFFAOYSA-N
XLogP0.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-thiazole-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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-2-carbothioamide?
The IUPAC name of 1,3-thiazole-2-carbothioamide (CID 15166172) is 1,3-thiazole-2-carbothioamide.
What is the SMILES notation for 1,3-thiazole-2-carbothioamide?
The canonical SMILES for 1,3-thiazole-2-carbothioamide is NC(=S)c1nccs1.
What is the InChIKey of 1,3-thiazole-2-carbothioamide?
The InChIKey is XDORZTKINJTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c5-3(7)4-6-1-2-8-4/h1-2H,(H2,5,7).
What are the key properties of 1,3-thiazole-2-carbothioamide?
1,3-thiazole-2-carbothioamide has a molecular weight of 144.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-2-carbothioamide is sourced from PubChem (CID 15166172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).