S-Carbethoxythiamine hydrochloride

Details

Stereochemistry	ACHIRAL
Molecular Formula	C15H22N4O4S.ClH
Molecular Weight	390.886
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of S-Carbethoxythiamine hydrochloride

Structure Search

SMILES

Cl.CCOC(=O)S\C(CCO)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O

InChI

InChIKey=HIZLKYGCESXZCL-RSGUCCNWSA-N

InChI=1S/C15H22N4O4S.ClH/c1-4-23-15(22)24-13(5-6-20)10(2)19(9-21)8-12-7-17-11(3)18-14(12)16;/h7,9,20H,4-6,8H2,1-3H3,(H2,16,17,18);1H/b13-10+;

HIDE SMILES / InChI

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	C15H22N4O4S
Molecular Weight	354.425
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:27:05 GMT 2025` Edited by `admin` on `Mon Mar 31 22:27:05 GMT 2025`
Record UNII	HNP62P4LDS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

S-Ethoxycarbonylthiamine hydrochloride

Preferred Name

English

S-Carbethoxythiamine hydrochloride

Common Name

English

Carbonothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl] O-ethyl ester, monohydrochloride

Systematic Name

English

Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-butenyl)-, S-ester with O-ethyl thiocarbonate, monohydrochloride

Systematic Name

English

Code System Code Type Description

PUBCHEM

3032335

Created by admin on Mon Mar 31 22:27:05 GMT 2025 , Edited by admin on Mon Mar 31 22:27:05 GMT 2025

PRIMARY

CAS

616-97-7

Created by admin on Mon Mar 31 22:27:05 GMT 2025 , Edited by admin on Mon Mar 31 22:27:05 GMT 2025

PRIMARY

FDA UNII

HNP62P4LDS

Created by admin on Mon Mar 31 22:27:05 GMT 2025 , Edited by admin on Mon Mar 31 22:27:05 GMT 2025

PRIMARY

Related Record Type Details


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S-Carbethoxythiamine

PARENT -> SALT/SOLVATE

Amount: