3-amino-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 58005
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)N
• Canonical SMILES: Nn1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C8H7N3OS/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
• InChIKey: FRPVOZIFQMSLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16951-33-0
• MDL Number: MFCD03283476
• PubChem SID: 162062768
• PubChem CID: 726383

CALCULATED PROPERTIES

• Acid pKa: 5.4309177
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6772486
• LogD (pH = 7.4): 0.7677963
• Log P: 1.9903414
• Molar Refractivity: 56.2511 cm^3
• Polarizability: 20.270977 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false