1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

• ChemBase ID: 261732
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=S)N
• Canonical SMILES: Cn1cc(C(=S)N)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O2S/c1-9-2-3(4(7)12)5(10)8-6(9)11/h2H,1H3,(H2,7,12)(H,8,10,11)
• InChIKey: IHSMQSFGGKACKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carbothioamide
• Synonyms: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide

Database IDs

• MDL Number: MFCD12912967
• PubChem SID: 164317642
• PubChem CID: 45791877

CALCULATED PROPERTIES

• Acid pKa: 9.066896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9615591
• LogD (pH = 7.4): -0.970415
• Log P: -0.96144485
• Molar Refractivity: 46.7534 cm^3
• Polarizability: 17.853786 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.865

Product Information

• Purity: 95%