1,3-diethyl 2-[(carbamothioylamino)imino]propanedioate

• ChemBase ID: 85899
• Molecular Formular: C8H13N3O4S
• Molecular Mass: 247.27152
• Monoisotopic Mass: 247.06267691
• SMILES: N(=C(C(=O)OCC)C(=O)OCC)NC(=S)N
• Canonical SMILES: CCOC(=O)C(=NNC(=S)N)C(=O)OCC
• InChI: InChI=1S/C8H13N3O4S/c1-3-14-6(12)5(7(13)15-4-2)10-11-8(9)16/h3-4H2,1-2H3,(H3,9,11,16)
• InChIKey: IFAOZPBVNHQZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(carbamothioylamino)imino]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(carbamothioylamino)imino]propanedioate
• Synonyms: diethyl 2-[2-(aminocarbothioyl)hydrazono]malonate

Database IDs

• MDL Number: MFCD02090145
• PubChem SID: 162073015
• PubChem CID: 2796749

CALCULATED PROPERTIES

• Acid pKa: 11.30718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4770701
• LogD (pH = 7.4): 1.4770496
• Log P: 1.477075
• Molar Refractivity: 60.4106 cm^3
• Polarizability: 23.543413 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true