3-(3-hydroxypropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 57997
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)CCCO
• Canonical SMILES: OCCCn1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-7-3-6-13-10(15)8-4-1-2-5-9(8)12-11(13)16/h1-2,4-5,14H,3,6-7H2,(H,12,16)
• InChIKey: QGSCELNVXTZYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-(3-Hydroxypropyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• CAS Number: 16024-87-6
• MDL Number: MFCD07308561
• PubChem SID: 162062760
• PubChem CID: 2513461

CALCULATED PROPERTIES

• Acid pKa: 5.3995013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5526218
• LogD (pH = 7.4): 0.65283245
• Log P: 1.880351
• Molar Refractivity: 67.8214 cm^3
• Polarizability: 24.989109 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false