2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide

C10H7ClN2S2 — CID 82422528

IUPAC2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C10H7ClN2S2/c11-7-3-1-6(2-4-7)10-13-5-8(15-10)9(12)14/h1-5H,(H2,12,14)
InChIKeySAUNDFHTVQPLQW-UHFFFAOYSA-N
MW254.77 g/mol
LogP3.10
Rot. Bonds2

About 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide

2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82422528) has the molecular formula C10H7ClN2S2 and a molecular weight of 254.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide
PubChem CID82422528
Molecular FormulaC10H7ClN2S2
Molecular Weight254.77 g/mol
Exact Mass253.97
IUPAC Name2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1cnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C10H7ClN2S2/c11-7-3-1-6(2-4-7)10-13-5-8(15-10)9(12)14/h1-5H,(H2,12,14)
InChIKeySAUNDFHTVQPLQW-UHFFFAOYSA-N
XLogP3.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.77
LogP ≤ 53.10
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-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide (CID 82422528) is 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide is NC(=S)c1cnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is SAUNDFHTVQPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S2/c11-7-3-1-6(2-4-7)10-13-5-8(15-10)9(12)14/h1-5H,(H2,12,14).
What are the key properties of 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide?
2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 254.77 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82422528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).