4-iodo-1-benzothiophene-2-carboximidamide

• ChemBase ID: 2836
• Molecular Formular: C9H7IN2S
• Molecular Mass: 302.13475
• Monoisotopic Mass: 301.93746723
• SMILES: C(=N)(c1sc2c(c1)c(ccc2)I)N
• Canonical SMILES: NC(=N)c1sc2c(c1)c(I)ccc2
• InChI: InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
• InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-benzothiophene-2-carboximidamide
• IUPAC Traditional name: 4-iodo-1-benzothiophene-2-carboximidamide
• Synonyms: 4-Iodobenzo[B]Thiophene-2-Carboxamidine

Database IDs

• PubChem SID: 46507328; 160966284
• PubChem CID: 1746; 1747

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49855214
• LogD (pH = 7.4): 1.6385013
• Log P: 2.8311229
• Molar Refractivity: 74.2172 cm^3
• Polarizability: 25.270153 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.25
• LOG S: -4.36
• Solubility (Water): 1.48e-02 g/l

DETAILS

DrugBank - DB03136

Drug information: experimental