5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione

C11H10ClNS2 — CID 2554650

IUPAC5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
SMILESCc1[nH]c(=S)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNS2/c1-7-10(15-11(14)13-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyAYWHLWUPVLKZIK-UHFFFAOYSA-N
MW255.80 g/mol
LogP4.36
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione

5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione (PubChem CID 2554650) has the molecular formula C11H10ClNS2 and a molecular weight of 255.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
PubChem CID2554650
Molecular FormulaC11H10ClNS2
Molecular Weight255.80 g/mol
Exact Mass254.99
IUPAC Name5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
SMILESCc1[nH]c(=S)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNS2/c1-7-10(15-11(14)13-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyAYWHLWUPVLKZIK-UHFFFAOYSA-N
XLogP4.36
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorophenyl)methyl]-4-methyl-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 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione (CID 2554650) is 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione is Cc1[nH]c(=S)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is AYWHLWUPVLKZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS2/c1-7-10(15-11(14)13-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 255.80 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 2554650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).