2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid

C14H16N2O2S2 — CID 10495050

IUPAC2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid
SMILESCCN(CC)C(=S)Nc1sc2ccccc2c1C(=O)O
InChIInChI=1S/C14H16N2O2S2/c1-3-16(4-2)14(19)15-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDILOLRJPQSGFKE-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.64
Rot. Bonds4

About 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid

2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid (PubChem CID 10495050) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid
PubChem CID10495050
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid
SMILESCCN(CC)C(=S)Nc1sc2ccccc2c1C(=O)O
InChIInChI=1S/C14H16N2O2S2/c1-3-16(4-2)14(19)15-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDILOLRJPQSGFKE-UHFFFAOYSA-N
XLogP3.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid (CID 10495050) is 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid is CCN(CC)C(=S)Nc1sc2ccccc2c1C(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid?
The InChIKey is DILOLRJPQSGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-3-16(4-2)14(19)15-12-11(13(17)18)9-7-5-6-8-10(9)20-12/h5-8H,3-4H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid?
2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid has a molecular weight of 308.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylamino)-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 10495050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).