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

• ChemBase ID: 297232
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: Cc1[nH]c(=S)c2c3c(sc2n1)CCCC3
• Canonical SMILES: Cc1nc2sc3c(c2c(=S)[nH]1)CCCC3
• InChI: InChI=1S/C11H12N2S2/c1-6-12-10(14)9-7-4-2-3-5-8(7)15-11(9)13-6/h2-5H2,1H3,(H,12,13,14)
• InChIKey: YLQYIQCHQZYLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• IUPAC Traditional name: 5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-triene-3-thione
• Synonyms: 2-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine-4(3H)-thione; 2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thione

Database IDs

• CAS Number: 23922-04-5
• MDL Number: MFCD00447466
• PubChem SID: 180682763
• PubChem CID: 699511

CALCULATED PROPERTIES

• Acid pKa: 9.256765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1943636
• LogD (pH = 7.4): 3.1891315
• Log P: 3.1944416
• Molar Refractivity: 69.0668 cm^3
• Polarizability: 25.33839 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%