1,2,3,4-tetrahydroquinazoline-2,4-dithione

• ChemBase ID: 243320
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: [nH]1c(=S)c2c([nH]c1=S)cccc2
• Canonical SMILES: S=c1[nH]c2ccccc2c(=S)[nH]1
• InChI: InChI=1S/C8H6N2S2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
• InChIKey: ZIOAGVULHUBXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinazoline-2,4-dithione
• IUPAC Traditional name: 1,3-dihydroquinazoline-2,4-dithione
• Synonyms: quinazoline-2,4(1H,3H)-dithione

Database IDs

• CAS Number: 5993-69-1
• MDL Number: MFCD00174696
• PubChem SID: 164299230
• PubChem CID: 695079

CALCULATED PROPERTIES

• Acid pKa: 5.5427876
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9157026
• LogD (pH = 7.4): 1.9749511
• Log P: 3.1766868
• Molar Refractivity: 59.7579 cm^3
• Polarizability: 22.243677 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%