2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide

C10H7Cl2NS2 — CID 2824154

IUPAC2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide
SMILESNC(=S)Cc1c(Cl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H7Cl2NS2/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H2,13,14)
InChIKeyOHTGCWFPCRJLDQ-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.04
Rot. Bonds2

About 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide

2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide (PubChem CID 2824154) has the molecular formula C10H7Cl2NS2 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide
PubChem CID2824154
Molecular FormulaC10H7Cl2NS2
Molecular Weight276.21 g/mol
Exact Mass274.94
IUPAC Name2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide
SMILESNC(=S)Cc1c(Cl)sc2ccc(Cl)cc12
InChIInChI=1S/C10H7Cl2NS2/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H2,13,14)
InChIKeyOHTGCWFPCRJLDQ-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19404-18-3
CID 317317
2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile
CID 2779861
N-[(5-chloro-1-benzothien-3-yl)methyl]sulfamide
CID 11572651
(5-Chlorobenzo[b]thiophen-3-yl)methanamine
CID 2798782
5-Chloro-1-benzothiophene-3-carbonitrile
CID 2776125
2-(5-Chloro-2-phenyl-1-benzothiophen-3-yl)ethanamine
CID 12412183
Benzo(b)thiophene-2-ethylamine, 5-chloro-, hydrochloride
CID 211992
2-(5-chloro-2-phenyl-1-benzothiophen-3-yl)-N-methylethanamine
CID 12412172
Benzo(b)thiophene-3-ethylamine, 5-chloro-N-methyl-, hydrochloride
CID 211995
Benzo(b)thiophene-3-ethylamine, 5-chloro-N,N-dimethyl-, hydrochloride
CID 211999
1-(5-Chloro-1-benzothiophen-3-yl)methanamine hydrochloride
CID 2798781
Acetonitrile, 2-(2,5-dichlorobenzothiophen-3-yl)-
CID 609961

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide?
The IUPAC name of 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide (CID 2824154) is 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide.
What is the SMILES notation for 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide?
The canonical SMILES for 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide is NC(=S)Cc1c(Cl)sc2ccc(Cl)cc12.
What is the InChIKey of 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide?
The InChIKey is OHTGCWFPCRJLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NS2/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H2,13,14).
What are the key properties of 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide?
2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide has a molecular weight of 276.21 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-1-benzothiophen-3-yl)ethanethioamide is sourced from PubChem (CID 2824154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).