THIAMINE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII M572600E5P
EPA CompTox DTXSID0040622
Parent Compound: THIAMINE

Structure

InChI Key DPJRMOMPQZCRJU-UHFFFAOYSA-M
Smiles Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]
InChI
InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl2N4OS
Molecular Weight 337.28
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
Supplement None DailyMed DailyMed

Cross References

Resources Reference
ChEBI 49105
ChEMBL CHEMBL1200941
FDA SRS M572600E5P
PubChem 6202
SureChEMBL SCHEMBL41101
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