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'}

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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).