2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide

C11H9ClN2S2 — CID 2350672

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C11H9ClN2S2/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
InChIKeyXVCRXJQJSLVXCU-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.29
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide (PubChem CID 2350672) has the molecular formula C11H9ClN2S2 and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide
PubChem CID2350672
Molecular FormulaC11H9ClN2S2
Molecular Weight268.79 g/mol
Exact Mass267.99
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C11H9ClN2S2/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
InChIKeyXVCRXJQJSLVXCU-UHFFFAOYSA-N
XLogP3.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.29
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-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide (CID 2350672) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide is NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide?
The InChIKey is XVCRXJQJSLVXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S2/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15).
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide has a molecular weight of 268.79 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanethioamide is sourced from PubChem (CID 2350672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).