5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 129878
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: O=C1NC(=S)NC(=O)C1(C(CC)CCC)CC
• Canonical SMILES: CCCC(C1(CC)C(=O)NC(=S)NC1=O)CC
• InChI: InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
• InChIKey: SSWATJQIZBUQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-ethyl-5-(hexan-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: JL-1014; Thiotetrabarbital

Database IDs

• CAS Number: 467-38-9
• PubChem SID: 162224164
• PubChem CID: 3083570
• Chemspider ID: 2340756
• Wikipedia Title: Thiotetrabarbital

CALCULATED PROPERTIES

• Acid pKa: 7.200392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.219214
• LogD (pH = 7.4): 2.823128
• Log P: 3.2276895
• Molar Refractivity: 70.5948 cm^3
• Polarizability: 27.962938 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true