N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium; carbothioylazanide

• ChemBase ID: 158575
• Molecular Formular: C16H16N4S2
• Molecular Mass: 328.45504
• Monoisotopic Mass: 328.08163853
• SMILES: CNc1ccc2c(c1)sc1cc(=[N+](C)C)ccc1n2.C(=[N-])=S
• Canonical SMILES: CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.[N-]=C=S
• InChI: InChI=1S/C15H15N3S.CNS/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;2-1-3/h4-9H,1-3H3;/q;-1/p+1
• InChIKey: SRTISPPYXCABPJ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium; carbothioylazanide
• IUPAC Traditional name: N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium; carbothioylazanide
• Synonyms: Azure B thiocyanate

Database IDs

• CAS Number: 85169-01-3
• EC Number: 285-944-3
• MDL Number: MFCD00191765
• PubChem SID: 162252711; 24866257
• PubChem CID: 16212718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2707087
• LogD (pH = 7.4): -1.2552421
• Log P: -1.2550414
• Molar Refractivity: 99.6462 cm^3
• Polarizability: 30.891657 Å^3
• Polar Surface Area: 27.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 °C (dec.)(lit.)
• Absorption Wavelength: λmax 638 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-61

Product Information

• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C16H16N4S2