2-chloro-1,3-thiazole-4-carbothioamide

C4H3ClN2S2 — CID 58503725

IUPAC2-chloro-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(Cl)n1
InChIInChI=1S/C4H3ClN2S2/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)
InChIKeyMDAXTTFHDHDFOL-UHFFFAOYSA-N
MW178.67 g/mol
LogP1.43
Rot. Bonds1

About 2-chloro-1,3-thiazole-4-carbothioamide

2-chloro-1,3-thiazole-4-carbothioamide (PubChem CID 58503725) has the molecular formula C4H3ClN2S2 and a molecular weight of 178.67 g/mol. Its IUPAC name is 2-chloro-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-chloro-1,3-thiazole-4-carbothioamide
PubChem CID58503725
Molecular FormulaC4H3ClN2S2
Molecular Weight178.67 g/mol
Exact Mass177.94
IUPAC Name2-chloro-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(Cl)n1
InChIInChI=1S/C4H3ClN2S2/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)
InChIKeyMDAXTTFHDHDFOL-UHFFFAOYSA-N
XLogP1.43
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.67
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-chloro-1,3-thiazole-4-carbothioamide (CID 58503725) is 2-chloro-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-chloro-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-chloro-1,3-thiazole-4-carbothioamide is NC(=S)c1csc(Cl)n1.
What is the InChIKey of 2-chloro-1,3-thiazole-4-carbothioamide?
The InChIKey is MDAXTTFHDHDFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2S2/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8).
What are the key properties of 2-chloro-1,3-thiazole-4-carbothioamide?
2-chloro-1,3-thiazole-4-carbothioamide has a molecular weight of 178.67 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 58503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).