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Details

Stereochemistry ABSOLUTE
Molecular Formula C14H15F2N3S.ClH.H2O
Molecular Weight 349.827
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NEPICASTAT HYDROCHLORIDE

SMILES

O.Cl.NCC1=CNC(=S)N1[C@H]2CCC3=C(C2)C=C(F)C=C3F

InChI

InChIKey=AILBEJJAAWNNIR-XRIOVQLTSA-N
InChI=1S/C14H15F2N3S.ClH.H2O/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H;1H2/t10-;;/m0../s1

HIDE SMILES / InChI
Molecular Formula C14H15F2N3S
Molecular Weight 295.351
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED
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
Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:28:03 UTC 2023
Edited
by admin
on Fri Dec 15 16:28:03 UTC 2023
Record UNII
VJ9868NW5X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NEPICASTAT HYDROCHLORIDE
USAN  
USAN  
Official Name English
NEPICASTAT HYDROCHLORIDE MONOHYDRATE
Common Name English
2H-IMIDAZOLE-2-THIONE, 5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)-1,3-DIHYDRO-, MONOHYDROCHLORIDE, MONOHYDRATE, (S)-
Common Name English
NEPICASTAT HYDROCHLORIDE [USAN]
Common Name English
(S)-5-(AMINOMETHYL)-1-(5,7-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE MONOHYDROCHLORIDE, MONOHYDRATE
Systematic Name English
5-(Aminomethyl)-1-[(S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthyl]-4-imidazoline-2-thione monohydrochloride, monohydrate
Systematic Name English
RS-25560-197
Code English
Classification Tree Code System Code
NCI_THESAURUS C471
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
Code System Code Type Description
MESH
C109487
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
PUBCHEM
11954368
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
ChEMBL
CHEMBL1188395
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
EPA CompTox
DTXSID30938968
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
CAS
177645-08-8
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
FDA UNII
VJ9868NW5X
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
NCI_THESAURUS
C84004
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
CHEBI
139334
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
USAN
II-85
Created by admin on Fri Dec 15 16:28:03 UTC 2023 , Edited by admin on Fri Dec 15 16:28:03 UTC 2023
PRIMARY
Related Record Type Details
Structure of NEPICASTAT HYDROCHLORIDE ANHYDROUS
ANHYDROUS->SOLVATE
Structure of NEPICASTAT HYDROCHLORIDE ANHYDROUS
ANHYDROUS->SOLVATE
Structure of NEPICASTAT
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of NEPICASTAT
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