bis(2H3)methyl(1-{9-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine

• ChemBase ID: 171983
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: c1ccc2c(c1)N(c1c(S2)cccn1)CC(N(C)C)C
• Canonical SMILES: CN(C(CN1c2ccccc2Sc2c1nccc2)C)C
• InChI: InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
• InChIKey: OQJBSDFFQWMKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine
• IUPAC Traditional name: bis(^2H₃)methyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine
• Synonyms: N,N,-(Dimethyl-d6)-α-methyl-10H-pyrido[3,2-b][1,4]benzothiazine-10-ethanamine; (+/-)-Isothipendyl-d6; 10-[2-(Dimethyl-d6)aminopropyl)-1-azaphenothiazine; 10-[2-(Dimethyl-d6)aminopropyl]-10H-pyrido[3,2-b][1,4]benzothiazine; AY 56012-d6; D 201-d6; Dimethylaminoisopropylazaphenothiazine-d6; Odantol-d6; Udantol-d6; Isothipendyl-d6

Database IDs

• PubChem SID: 164227893
• PubChem CID: 71749638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.507864
• LogD (pH = 7.4): 2.1440454
• Log P: 3.664356
• Molar Refractivity: 86.6615 cm^3
• Polarizability: 33.227955 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I902752

Labelled Isothipendyl (I902750). Antihistaminic.

REFERENCES

• Milsmann, E., et al.: Dermatologica, 170, 230 (1985)
• Turcant, A., et al.: Clin. Chem., 37, 1210 (1985)