| Phytochemical Name : 3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium |
| PCNDIDOT0684 |
| Pubchem CID : 1130 |
| Molecular formula: C12H17N4OS+ |
| Canonical SMILES : CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO |
Synonymes : thiamine|vitamin B1|thiamin|Aneurin|Antiberiberi factor|Thiadoxine|Betaxin|Biamine|Thiamine ion|70-16-6|Vitaneuron|Bequin|thiaminium|Bewon|thiamine(1+)|thiamine(1+) ion|Betabion|[3H]thiamine|[3H]-thiamine|[3H]vitamin B1|Thiamine (Vit B1)|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol|Vitamin B 1|Thiamine hydrochloride [JAN]|3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium|4ABT0J945J|Thiamine monohydrochloride|CHEBI:18385|3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM|Chloride-hydrochloride salt of thiamine|THD|VIB|Vitamin B1 hydrochloride (VAN)|Thiamine, chloride, hydrochloride|Vitamin B1 (TN)|vitamin b1(thiamine)|UNII-4ABT0J945J|3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium|3[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-|NSC36226|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, monohydrochloride|THIAMIN, VITAMIN B1|1sbr|3rlb|ThOH|3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m- ethylthiazolium chloride, monohydrochloride|3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethylthiazolium chloride, monohydrochloride|Prestwick0_000631|Prestwick1_000631|Prestwick2_000631|Prestwick3_000631|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m- ethyl, chloride, monohydrochloride|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-m-ethyl, chloride, monohydrochloride|Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride (1:1)|bmse000274|D06PQT|D07TYL|TimTec1_000613|CHEMBL1547|THIAMIN; VITAMIN B1|SCHEMBL10075|BSPBio_000622|SPBio_002841|BPBio1_000686|C12H17N4OS|GTPL4628|GTPL4629|SCHEMBL22129283|DTXSID50220251|BDBM50373877|STL301841|AKOS000668650|DB00152|LS-2340|2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol|SMP1_000084|NCGC00017013-06|NCGC00188957-01|NCGC00188957-02|LT00233141|C00378|Q83187|3-(2-Methyl-4-aminopyrimidine-5-ylmethyl)-4-methylthiazolium-5-ethanol|[5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-yl]azanium dichloride|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : -1.600 |
| Log Po/w (XLOGP3) : 1.020 |
| Log Po/w (WLOGP) : 0.620 |
| Log Po/w (MLOGP) : 0.050 |
| Log Po/w (SILICOS-IT) : 2.540 |
| Consensus Log Po/w : 0.530 |

