4-amino-6-(5-methoxy-1H-indol-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36680
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: c1(C2N=C(N=C(N2)S)N)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C12H13N5OS/c1-18-6-2-3-9-7(4-6)8(5-14-9)10-15-11(13)17-12(19)16-10/h2-5,10,14H,1H3,(H4,13,15,16,17,19)
• InChIKey: CAPHXHHYCUXPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(5-methoxy-1H-indol-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-(5-methoxy-1H-indol-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-(5-methoxy-1H-indol-3-yl)-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD12027955
• PubChem SID: 160999987
• PubChem CID: 25220361

CALCULATED PROPERTIES

• Acid pKa: 2.474795
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3278897
• LogD (pH = 7.4): 2.3282952
• Log P: 2.3282983
• Molar Refractivity: 74.9374 cm^3
• Polarizability: 29.644955 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false