bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde

C25H36N8O3S2+2 — CID 175057474

IUPACbis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
SMILESC=O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIInChI=1S/2C12H17N4OS.CH2O/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H2/q2*+1;
InChIKeyXFFGVVVCENRENU-UHFFFAOYSA-N
MW560.75 g/mol
LogP1.03
Rot. Bonds8

About bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde (PubChem CID 175057474) has the molecular formula C25H36N8O3S2+2 and a molecular weight of 560.75 g/mol. Its IUPAC name is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde.

Molecular Properties

Compound Namebis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
PubChem CID175057474
Molecular FormulaC25H36N8O3S2+2
Molecular Weight560.75 g/mol
Exact Mass560.23
IUPAC Namebis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
SMILESC=O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIInChI=1S/2C12H17N4OS.CH2O/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H2/q2*+1;
InChIKeyXFFGVVVCENRENU-UHFFFAOYSA-N
XLogP1.03
TPSA168.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Thiamine
CID 1130
Thiamine Hydrochloride
CID 6202
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
CID 6042
Thiamine Nitrate
CID 10762
CID 23423984
CID 23423984
Thiamine Hydrochloride hydrate
CID 56961409
Thiamine(2+)
CID 100955032
Thiamine bis-laurylsulfate
CID 71587146
Thiamine sulfate
CID 71468986
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, bromide (1:1)
CID 71284
Hydroxyethylthiamine
CID 189130
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, phosphate (1:1)
CID 6453587

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde?
The IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde (CID 175057474) is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde.
What is the SMILES notation for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde?
The canonical SMILES for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde is C=O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.
What is the InChIKey of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde?
The InChIKey is XFFGVVVCENRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17N4OS.CH2O/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H2/q2*+1;.
What are the key properties of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde?
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde has a molecular weight of 560.75 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde is sourced from PubChem (CID 175057474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).