5-cyclopropyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 29705
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c1(c[nH]c(=S)[nH]c1=O)C1CC1
• Canonical SMILES: O=c1[nH]c(=S)[nH]cc1C1CC1
• InChI: InChI=1S/C7H8N2OS/c10-6-5(4-1-2-4)3-8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
• InChIKey: QDZCJOQOJDJXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-cyclopropyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-Cyclopropyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

Database IDs

• MDL Number: MFCD10688279
• PubChem SID: 160993012
• PubChem CID: 12276309

CALCULATED PROPERTIES

• Acid pKa: 8.04603
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6967713
• LogD (pH = 7.4): 0.61064315
• Log P: 0.69799095
• Molar Refractivity: 45.6647 cm^3
• Polarizability: 17.710978 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false