4-chloro-N-(4-chlorophenyl)benzenecarbothioamide

C13H9Cl2NS — CID 816775

IUPAC4-chloro-N-(4-chlorophenyl)benzenecarbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2NS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)
InChIKeyCTVJTQLYPUVSBB-UHFFFAOYSA-N
MW282.20 g/mol
LogP4.78
Rot. Bonds2

About 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide

4-chloro-N-(4-chlorophenyl)benzenecarbothioamide (PubChem CID 816775) has the molecular formula C13H9Cl2NS and a molecular weight of 282.20 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)benzenecarbothioamide
PubChem CID816775
Molecular FormulaC13H9Cl2NS
Molecular Weight282.20 g/mol
Exact Mass280.98
IUPAC Name4-chloro-N-(4-chlorophenyl)benzenecarbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2NS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)
InChIKeyCTVJTQLYPUVSBB-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide (CID 816775) is 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide is S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide?
The InChIKey is CTVJTQLYPUVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17).
What are the key properties of 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide?
4-chloro-N-(4-chlorophenyl)benzenecarbothioamide has a molecular weight of 282.20 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)benzenecarbothioamide is sourced from PubChem (CID 816775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).