1-benzothiophene-2-carboximidamide

• ChemBase ID: 4027
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: C(=N)(c1sc2c(c1)cccc2)N
• Canonical SMILES: NC(=N)c1cc2c(s1)cccc2
• InChI: InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)
• InChIKey: JZWDLUGQTRKBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carboximidamide
• IUPAC Traditional name: 1-benzothiophene-2-carboximidamide
• Synonyms: Benzo[B]Thiophene-2-Carboxamidine

Database IDs

• PubChem SID: 160967462; 46506114
• PubChem CID: 444754; 444753

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.44151
• LogD (pH = 7.4): 0.6492222
• Log P: 1.9021785
• Molar Refractivity: 60.8547 cm^3
• Polarizability: 20.207655 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: -3.52
• Solubility (Water): 6.48e-02 g/l

DETAILS

DrugBank - DB04446

Drug information: experimental