(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione

C16H15ClS — CID 54470257

IUPAC(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
SMILESCC(C)c1ccc(C(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClS/c1-11(2)12-3-5-13(6-4-12)16(18)14-7-9-15(17)10-8-14/h3-11H,1-2H3
InChIKeyXHVGMBYQDROXEN-UHFFFAOYSA-N
MW274.82 g/mol
LogP5.23
Rot. Bonds3

About (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione

(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione (PubChem CID 54470257) has the molecular formula C16H15ClS and a molecular weight of 274.82 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
PubChem CID54470257
Molecular FormulaC16H15ClS
Molecular Weight274.82 g/mol
Exact Mass274.06
IUPAC Name(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
SMILESCC(C)c1ccc(C(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClS/c1-11(2)12-3-5-13(6-4-12)16(18)14-7-9-15(17)10-8-14/h3-11H,1-2H3
InChIKeyXHVGMBYQDROXEN-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.82
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione 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-chlorophenyl)-(4-propan-2-ylphenyl)methanethione?
The IUPAC name of (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione (CID 54470257) is (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione.
What is the SMILES notation for (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione?
The canonical SMILES for (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione is CC(C)c1ccc(C(=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione?
The InChIKey is XHVGMBYQDROXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClS/c1-11(2)12-3-5-13(6-4-12)16(18)14-7-9-15(17)10-8-14/h3-11H,1-2H3.
What are the key properties of (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione?
(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione has a molecular weight of 274.82 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione is sourced from PubChem (CID 54470257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).