4-(propan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thiol

• ChemBase ID: 311711
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: C12=C(N=C(NC1C(C)C)S)CCCC2
• Canonical SMILES: SC1=NC2=C(C(N1)C(C)C)CCCC2
• InChI: InChI=1S/C11H18N2S/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,10H,3-6H2,1-2H3,(H2,12,13,14)
• InChIKey: HEGPWLIGDINTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thiol
• IUPAC Traditional name: 4-isopropyl-3,4,5,6,7,8-hexahydroquinazoline-2-thiol
• Synonyms: 4-isopropyl-3,4,5,6,7,8-hexahydroquinazoline-2-thiol

Database IDs

• CAS Number: 378760-14-6
• MDL Number: MFCD02932359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4214962
• LogD (pH = 7.4): 3.4215462
• Log P: 3.4215455
• Molar Refractivity: 63.3021 cm^3
• Polarizability: 24.241175 Å^3
• Polar Surface Area: 24.39 Å^2