U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H19NS.ClH
Molecular Weight 305.865
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of IBD-78 HYDROCHLORIDE, (E)-

SMILES

Cl.CNCC\C=C1\C2=C(CCC3=CC=CC=C13)SC=C2

InChI

InChIKey=MPBAKIZMYGJLPQ-HAZZGOGXSA-N
InChI=1S/C17H19NS.ClH/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17;/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3;1H/b15-7+;

HIDE SMILES / InChI

Molecular Formula C17H19NS
Molecular Weight 269.404
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:17:39 GMT 2025
Edited
by admin
on Mon Mar 31 23:17:39 GMT 2025
Record UNII
8678ZB7D9W
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4H-BENZO(4,5)CYCLOHEPTA(1,2-B)THIOPHENE-.DELTA.4,.GAMMA.-PROPYLAMINE, 9,10-DIHYDRO-N-METHYL-, HYDROCHLORIDE, TRANS-
Preferred Name English
IBD-78 HYDROCHLORIDE, (E)-
Common Name English
Code System Code Type Description
CAS
5569-39-1
Created by admin on Mon Mar 31 23:17:39 GMT 2025 , Edited by admin on Mon Mar 31 23:17:39 GMT 2025
PRIMARY
PUBCHEM
118796442
Created by admin on Mon Mar 31 23:17:39 GMT 2025 , Edited by admin on Mon Mar 31 23:17:39 GMT 2025
PRIMARY
FDA UNII
8678ZB7D9W
Created by admin on Mon Mar 31 23:17:39 GMT 2025 , Edited by admin on Mon Mar 31 23:17:39 GMT 2025
PRIMARY