ethyl 6-amino-2-sulfanylidene-1,2-dihydropyrimidine-5-carboxylate

• ChemBase ID: 286911
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: O=C(c1c(N)[nH]c(=S)nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnc(=S)[nH]c1N
• InChI: InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
• InChIKey: DKTWKRWWQKVQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-2-sulfanylidene-1,2-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-sulfanylidene-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 774-07-2
• MDL Number: MFCD00023227
• PubChem SID: 180672442
• PubChem CID: 759149

CALCULATED PROPERTIES

• Acid pKa: 8.879523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06538169
• LogD (pH = 7.4): 0.053017765
• Log P: 0.06554223
• Molar Refractivity: 61.5977 cm^3
• Polarizability: 19.899376 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%