3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide

C12H11ClN2OS2 — CID 4947762

IUPAC3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESCCNC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H11ClN2OS2/c1-2-14-12(17)15-11(16)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H2,14,15,16,17)
InChIKeyBUYNLGXEBAWUET-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.18
Rot. Bonds2

About 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide (PubChem CID 4947762) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide
PubChem CID4947762
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC Name3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESCCNC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H11ClN2OS2/c1-2-14-12(17)15-11(16)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H2,14,15,16,17)
InChIKeyBUYNLGXEBAWUET-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide (CID 4947762) is 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide is CCNC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BUYNLGXEBAWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c1-2-14-12(17)15-11(16)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide has a molecular weight of 298.82 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(ethylcarbamothioyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4947762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).