4-chloro-N-(2-phenylethyl)benzenecarbothioamide

C15H14ClNS — CID 11536404

IUPAC4-chloro-N-(2-phenylethyl)benzenecarbothioamide
SMILESS=C(NCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeySXGPKVRNTZVJSQ-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.85
Rot. Bonds4

About 4-chloro-N-(2-phenylethyl)benzenecarbothioamide

4-chloro-N-(2-phenylethyl)benzenecarbothioamide (PubChem CID 11536404) has the molecular formula C15H14ClNS and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-chloro-N-(2-phenylethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-(2-phenylethyl)benzenecarbothioamide
PubChem CID11536404
Molecular FormulaC15H14ClNS
Molecular Weight275.80 g/mol
Exact Mass275.05
IUPAC Name4-chloro-N-(2-phenylethyl)benzenecarbothioamide
SMILESS=C(NCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeySXGPKVRNTZVJSQ-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2-phenylethyl)benzenecarbothioamide 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-chloro-N-(2-phenylethyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-N-(2-phenylethyl)benzenecarbothioamide (CID 11536404) is 4-chloro-N-(2-phenylethyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-(2-phenylethyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-(2-phenylethyl)benzenecarbothioamide is S=C(NCCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-phenylethyl)benzenecarbothioamide?
The InChIKey is SXGPKVRNTZVJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18).
What are the key properties of 4-chloro-N-(2-phenylethyl)benzenecarbothioamide?
4-chloro-N-(2-phenylethyl)benzenecarbothioamide has a molecular weight of 275.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-phenylethyl)benzenecarbothioamide is sourced from PubChem (CID 11536404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).