4-chlorobenzenecarbothioamide

C7H6ClNS — CID 2734826

IUPAC4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKeyOKPUICCJRDBRJT-UHFFFAOYSA-N
MW171.65 g/mol
LogP1.97
Rot. Bonds1

About 4-chlorobenzenecarbothioamide

4-chlorobenzenecarbothioamide (PubChem CID 2734826) has the molecular formula C7H6ClNS and a molecular weight of 171.65 g/mol. Its IUPAC name is 4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-chlorobenzenecarbothioamide
PubChem CID2734826
Molecular FormulaC7H6ClNS
Molecular Weight171.65 g/mol
Exact Mass170.99
IUPAC Name4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKeyOKPUICCJRDBRJT-UHFFFAOYSA-N
XLogP1.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 51.97
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-chlorobenzenecarbothioamide?
The IUPAC name of 4-chlorobenzenecarbothioamide (CID 2734826) is 4-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-chlorobenzenecarbothioamide?
The canonical SMILES for 4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenecarbothioamide?
The InChIKey is OKPUICCJRDBRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10).
What are the key properties of 4-chlorobenzenecarbothioamide?
4-chlorobenzenecarbothioamide has a molecular weight of 171.65 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenecarbothioamide is sourced from PubChem (CID 2734826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).