1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C12H11F3N4O2S — CID 75433405

IUPAC1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2nc(C(F)(F)F)cs2)c[nH]c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-6-2-7(3-16-10(6)20)18-11(21)17-4-9-19-8(5-22-9)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,18,21)
InChIKeyKSMCXVDYRGSEKA-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.48
Rot. Bonds3

About 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 75433405) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID75433405
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2nc(C(F)(F)F)cs2)c[nH]c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-6-2-7(3-16-10(6)20)18-11(21)17-4-9-19-8(5-22-9)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,18,21)
InChIKeyKSMCXVDYRGSEKA-UHFFFAOYSA-N
XLogP2.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 75433405) is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is Cc1cc(NC(=O)NCc2nc(C(F)(F)F)cs2)c[nH]c1=O.
What is the InChIKey of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is KSMCXVDYRGSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-6-2-7(3-16-10(6)20)18-11(21)17-4-9-19-8(5-22-9)12(13,14)15/h2-3,5H,4H2,1H3,(H,16,20)(H2,17,18,21).
What are the key properties of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 332.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 75433405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).