3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 116208
• Molecular Formular: C16H16N2S2
• Molecular Mass: 300.44164
• Monoisotopic Mass: 300.07549052
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCC(C2)C)N
• Canonical SMILES: CC1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C16H16N2S2/c1-9-6-7-10-13(8-9)19-15(17)14(10)16-18-11-4-2-3-5-12(11)20-16/h2-5,9H,6-8,17H2,1H3
• InChIKey: NFNOXYZUWXRCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: [3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amine

Database IDs

• MDL Number: MFCD11986727
• PubChem SID: 162100954
• PubChem CID: 44116780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1273828
• LogD (pH = 7.4): 5.1274657
• Log P: 5.1274667
• Molar Refractivity: 95.1653 cm^3
• Polarizability: 34.02046 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 3.89

Product Information

• Purity: 95+%