ContaminantDB: Isothipendyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:30:22 UTC

Update Date

2016-11-09 01:17:29 UTC

Accession Number

CHEM022374

Identification

Common Name

Isothipendyl

Class

Small Molecule

Description

Isothipendyl is an antihistamine and anticholinergic used as an antipruritic.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Actapront	Kegg
Isothipendylum	HMDB
10-(2-Dimethylamino-2-methylethyl)-10H-pyrido(3,2- b)(1,4)benzothiazine	HMDB
Andanton	HMDB
Estamyl	HMDB
Sedermyl	HMDB
Isothipendyl hydrochloride	HMDB
Andantol	HMDB

Chemical Formula

C₁₆H₁₉N₃S

Average Molecular Mass

285.407 g/mol

Monoisotopic Mass

285.130 g/mol

CAS Registry Number

482-15-5

IUPAC Name

dimethyl(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

Traditional Name

isothipendyl

SMILES

CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C

InChI Identifier

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

InChI Key

OQJBSDFFQWMKBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Diarylthioether
Benzothiazine
Aryl thioether
Para-thiazine
Pyridine
Benzenoid
Imidolactam
Heteroaromatic compound
Tertiary aliphatic amine
Azacycle
Thioether
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.66	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	19.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.66 m³·mol⁻¹	ChemAxon
Polarizability	31.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-fcb41271c0640c5ac2b5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-7090000000-32a33b7c7fcd9798b725	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-fcb41271c0640c5ac2b5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-7090000000-32a33b7c7fcd9798b725	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9160000000-a37bf72e71b3109aec43	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4190000000-f58e47b46c6bbf610c9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-5090000000-d5105ccb8a44c64cd493	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-9210000000-28d900388be36b5d42c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-44e4f4982ec52f3e264f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-bf7b272e20374ede2044	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-3900000000-044f63c6f9f36c443256	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1090000000-0dc733f23897b903cdc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6090000000-6b8cdeb3b3c8ce9bba38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p2-7940000000-87e5d0e6962060c338e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-a5919dffa6c443eb1b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-5890000000-0dfe57d4ed78f0f6df9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0920000000-f868d2f8840da16c4176	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB08802

HMDB ID

HMDB0015692

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Isothipendyl

Chemspider ID

3649

ChEBI ID

Not Available

PubChem Compound ID

3781

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Moreau A, Dompmartin A, Dubreuil A, Leroy D: Phototoxic and photoprotective effects of topical isothipendyl. Photodermatol Photoimmunol Photomed. 1995 Apr;11(2):50-4.

Isothipendyl (CHEM022374)

Structure for CHEM022374: Isothipendyl