(propan-2-ylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 156100
• Molecular Formular: C4H11BrN2S
• Molecular Mass: 199.11254
• Monoisotopic Mass: 197.98263136
• SMILES: CC(C)SC(=N)N.Br
• Canonical SMILES: CC(SC(=N)N)C.Br
• InChI: InChI=1S/C4H10N2S.BrH/c1-3(2)7-4(5)6;/h3H,1-2H3,(H3,5,6);1H
• InChIKey: SLGVZEOMLCTKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: S-isopropyl-isothiourea hydrobromide
• Synonyms: IPITU hydrobromide; S-Isopropylthiuronium bromide; S-Isopropylthiourea hydrobromide; S-Isopropylisothiourea hydrobromide

Database IDs

• CAS Number: 4269-97-0
• MDL Number: MFCD00673954
• Beilstein Number: 3910897
• PubChem SID: 162250238
• PubChem CID: 9813062

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Melting Point: 82-86 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 26-36

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: NH2C[SCH(CH3)2]=NH · HBr

DETAILS

Sigma Aldrich - 59745

Application
Non-selective NO synthase inhibitor1