11-tert-butyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

• ChemBase ID: 243314
• Molecular Formular: C14H18N2S3
• Molecular Mass: 310.50112
• Monoisotopic Mass: 310.06321159
• SMILES: c12c(c(=S)[nH]c(n1)S)c1c(s2)CC(C(C)(C)C)CC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=S)[nH]1)CCC(C3)C(C)(C)C
• InChI: InChI=1S/C14H18N2S3/c1-14(2,3)7-4-5-8-9(6-7)19-12-10(8)11(17)15-13(18)16-12/h7H,4-6H2,1-3H3,(H2,15,16,17,18)
• InChIKey: UUJWCOHAPCQDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-tert-butyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• IUPAC Traditional name: 11-tert-butyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• Synonyms: 7-tert-butyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD01945251
• PubChem SID: 164299224
• PubChem CID: 3715065

CALCULATED PROPERTIES

• Acid pKa: 6.7729497
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.479108
• LogD (pH = 7.4): 4.894576
• Log P: 5.500007
• Molar Refractivity: 90.5084 cm^3
• Polarizability: 33.94889 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%