5-chlorothiophene-2-carbothioamide

C5H4ClNS2 — CID 15076240

IUPAC5-chlorothiophene-2-carbothioamide
SMILESNC(=S)c1ccc(Cl)s1
InChIInChI=1S/C5H4ClNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
InChIKeyMLOPLHLFVKWWEM-UHFFFAOYSA-N
MW177.68 g/mol
LogP2.04
Rot. Bonds1

About 5-chlorothiophene-2-carbothioamide

5-chlorothiophene-2-carbothioamide (PubChem CID 15076240) has the molecular formula C5H4ClNS2 and a molecular weight of 177.68 g/mol. Its IUPAC name is 5-chlorothiophene-2-carbothioamide.

Molecular Properties

Compound Name5-chlorothiophene-2-carbothioamide
PubChem CID15076240
Molecular FormulaC5H4ClNS2
Molecular Weight177.68 g/mol
Exact Mass176.95
IUPAC Name5-chlorothiophene-2-carbothioamide
SMILESNC(=S)c1ccc(Cl)s1
InChIInChI=1S/C5H4ClNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
InChIKeyMLOPLHLFVKWWEM-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-chlorothiophene-2-carbothioamide?
The IUPAC name of 5-chlorothiophene-2-carbothioamide (CID 15076240) is 5-chlorothiophene-2-carbothioamide.
What is the SMILES notation for 5-chlorothiophene-2-carbothioamide?
The canonical SMILES for 5-chlorothiophene-2-carbothioamide is NC(=S)c1ccc(Cl)s1.
What is the InChIKey of 5-chlorothiophene-2-carbothioamide?
The InChIKey is MLOPLHLFVKWWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8).
What are the key properties of 5-chlorothiophene-2-carbothioamide?
5-chlorothiophene-2-carbothioamide has a molecular weight of 177.68 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorothiophene-2-carbothioamide is sourced from PubChem (CID 15076240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).