(propan-2-ylsulfanyl)methanimidamide

• ChemBase ID: 3648
• Molecular Formular: C4H10N2S
• Molecular Mass: 118.2006
• Monoisotopic Mass: 118.05646933
• SMILES: CC(C)SC(=N)N
• Canonical SMILES: CC(SC(=N)N)C
• InChI: InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
• InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylsulfanyl)methanimidamide
• IUPAC Traditional name: @S-isopropyl-isothiourea
• Synonyms: S-Isopropyl-Isothiourea

Database IDs

• PubChem SID: 46505190; 160967086
• PubChem CID: 445319

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.435183
• LogD (pH = 7.4): -1.3639818
• Log P: 0.97928756
• Molar Refractivity: 44.2451 cm^3
• Polarizability: 13.045943 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.62
• LOG S: -1.57
• Solubility (Water): 3.18e+00 g/l

DETAILS

DrugBank - DB04018

Drug information: experimental