O-Benzoylthiamine

Details

Stereochemistry	ACHIRAL
Molecular Formula	C19H21N4O2S.Cl
Molecular Weight	404.914
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Cl-].CC1=C(CCOC(=O)C2=CC=CC=C2)SC=[N+]1CC3=CN=C(C)N=C3N

InChI

InChIKey=SANDDEZKGWNINE-UHFFFAOYSA-M

InChI=1S/C19H21N4O2S.ClH/c1-13-17(8-9-25-19(24)15-6-4-3-5-7-15)26-12-23(13)11-16-10-21-14(2)22-18(16)20;/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22);1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula	C19H21N4O2S
Molecular Weight	369.461
Charge	1
Count

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

Molecular Formula	Cl
Molecular Weight	35.453
Charge	-1
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 19:25:17 GMT 2025` Edited by `admin` on `Mon Mar 31 19:25:17 GMT 2025`
Record UNII	J37ZV4QZ9P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BENZOYLTHIAMINE, O-

Preferred Name

English

O-Benzoylthiamine

Common Name

English

Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(benzoyloxy)ethyl]-4-methyl-, chloride (1:1)

Systematic Name

English

Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-(benzoyloxy)ethyl]-4-methyl-, chloride

Systematic Name

English

Code System Code Type Description

PUBCHEM

150951

Created by admin on Mon Mar 31 19:25:17 GMT 2025 , Edited by admin on Mon Mar 31 19:25:17 GMT 2025

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FDA UNII

J37ZV4QZ9P

Created by admin on Mon Mar 31 19:25:17 GMT 2025 , Edited by admin on Mon Mar 31 19:25:17 GMT 2025

PRIMARY

EPA CompTox

DTXSID90941236

Created by admin on Mon Mar 31 19:25:17 GMT 2025 , Edited by admin on Mon Mar 31 19:25:17 GMT 2025

PRIMARY

CAS

1948-58-9

Created by admin on Mon Mar 31 19:25:17 GMT 2025 , Edited by admin on Mon Mar 31 19:25:17 GMT 2025

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