3-[2-(dimethylamino)ethyl]-4-imino-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2-thione

• ChemBase ID: 39688
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n1(c(=N)c2c([nH]c1=S)cc(c(c2)OC)OC)CCN(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=S)n(c2=N)CCN(C)C
• InChI: InChI=1S/C14H20N4O2S/c1-17(2)5-6-18-13(15)9-7-11(19-3)12(20-4)8-10(9)16-14(18)21/h7-8,15H,5-6H2,1-4H3,(H,16,21)
• InChIKey: XDGAVWXABJDGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-4-imino-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2-thione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-4-imino-6,7-dimethoxy-1H-quinazoline-2-thione
• Synonyms: 3-[2-(Dimethylamino)ethyl]-4-imino-6,7-dimethoxy-3,4-dihydro-2(1H)-quinazolinethione

Database IDs

• MDL Number: MFCD03001223
• PubChem SID: 161002995
• PubChem CID: 2763326

CALCULATED PROPERTIES

• Acid pKa: 9.224754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9890082
• LogD (pH = 7.4): 0.78161174
• Log P: 1.4642826
• Molar Refractivity: 100.0812 cm^3
• Polarizability: 33.63083 Å^3
• Polar Surface Area: 60.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C; 200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%