1-benzothiophene-3-carboximidamide hydrate hydrochloride

• ChemBase ID: 80597
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: s1cc(c2c1cccc2)C(=N)N.Cl.O
• Canonical SMILES: NC(=N)c1csc2c1cccc2.O.Cl
• InChI: InChI=1S/C9H8N2S.ClH.H2O/c10-9(11)7-5-12-8-4-2-1-3-6(7)8;;/h1-5H,(H3,10,11);1H;1H2
• InChIKey: DCDNRDYUSJNDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carboximidamide hydrate hydrochloride
• IUPAC Traditional name: 1-benzothiophene-3-carboximidamide hydrate hydrochloride
• Synonyms: Benzo[b]thiophene-3-carboximidamidine hydrochloride hydrate

Database IDs

• MDL Number: MFCD03659730
• PubChem SID: 162067717
• PubChem CID: 2776350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6431525
• LogD (pH = 7.4): -0.47837278
• Log P: 1.769739
• Molar Refractivity: 61.0706 cm^3
• Polarizability: 20.202686 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant