2-(4-chlorophenyl)ethanethioamide

C8H8ClNS — CID 2734827

IUPAC2-(4-chlorophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyQHCDYIRWTPEABF-UHFFFAOYSA-N
MW185.68 g/mol
LogP2.17
Rot. Bonds2

About 2-(4-chlorophenyl)ethanethioamide

2-(4-chlorophenyl)ethanethioamide (PubChem CID 2734827) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethanethioamide
PubChem CID2734827
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name2-(4-chlorophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyQHCDYIRWTPEABF-UHFFFAOYSA-N
XLogP2.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 52.17
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 2-(4-chlorophenyl)ethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)ethanethioamide (CID 2734827) is 2-(4-chlorophenyl)ethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)ethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)ethanethioamide is NC(=S)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)ethanethioamide?
The InChIKey is QHCDYIRWTPEABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11).
What are the key properties of 2-(4-chlorophenyl)ethanethioamide?
2-(4-chlorophenyl)ethanethioamide has a molecular weight of 185.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethanethioamide is sourced from PubChem (CID 2734827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).