3-[(4-Amino-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-2(3H)-thiazolethione - CAS 49615-40-9

Catalog:	BB074496
Product Name:	3-[(4-Amino-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-2(3H)-thiazolethione
CAS:	49615-40-9
Synonyms:	3-[(4-Aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione; 3-((4-Aminopyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazole-2(3H)-thione; 3-[(4-Amino-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-2(3H)-thiazolethione; 3-(4-amino-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione; 3-[(4-aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,3-thiazole-2-thione

Technical Data

IUPAC Name:	3-[(4-aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione
Description:	3-[(4-Amino-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-2(3H)-thiazolethione is an intermediate in the synthesis of Thiamine (T344185) analogues.
Molecular Weight:	282.39
Molecular Formula:	C11H14N4OS2
Canonical SMILES:	CC1=C(SC(=S)N1CC2=CN=CN=C2N)CCO
InChI:	InChI=1S/C11H14N4OS2/c1-7-9(2-3-16)18-11(17)15(7)5-8-4-13-6-14-10(8)12/h4,6,16H,2-3,5H2,1H3,(H2,12,13,14)
InChI Key:	MFGLSEGUYKPNCZ-UHFFFAOYSA-N
Melting Point:	201-203°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Light Yellow Solid
Storage:	-20°C
References:	Warnock, L., et al. Anal. Biochem., 126, 394 (1982), Royer-Morrot, J., et al. Eur. J. Clin. Pharmacol., 42, 219.

Complexity:	361
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.06090343
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	282.06090343
Rotatable Bond Count:	4
Topological Polar Surface Area:	133Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4