4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione

C9H6ClNS2 — CID 3720080

IUPAC4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKeyLXFBSCKJEIVRGP-UHFFFAOYSA-N
MW227.74 g/mol
LogP4.13
Rot. Bonds1

About 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione

4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione (PubChem CID 3720080) has the molecular formula C9H6ClNS2 and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione
PubChem CID3720080
Molecular FormulaC9H6ClNS2
Molecular Weight227.74 g/mol
Exact Mass226.96
IUPAC Name4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKeyLXFBSCKJEIVRGP-UHFFFAOYSA-N
XLogP4.13
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione 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 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione (CID 3720080) is 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione is S=c1[nH]c(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is LXFBSCKJEIVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12).
What are the key properties of 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione?
4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 227.74 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 3720080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).