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

C12H11F3N4O2S — CID 47854777

IUPAC1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea
SMILESCN(Cc1cscn1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-19(4-8-5-22-6-17-8)11(21)18-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5-6H,4H2,1H3,(H,16,20)(H,18,21)
InChIKeyPNXDNFZBWIWGIB-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.51
Rot. Bonds3

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

1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea (PubChem CID 47854777) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea
PubChem CID47854777
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea
SMILESCN(Cc1cscn1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C12H11F3N4O2S/c1-19(4-8-5-22-6-17-8)11(21)18-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5-6H,4H2,1H3,(H,16,20)(H,18,21)
InChIKeyPNXDNFZBWIWGIB-UHFFFAOYSA-N
XLogP2.51
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea (CID 47854777) is 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea is CN(Cc1cscn1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea?
The InChIKey is PNXDNFZBWIWGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-19(4-8-5-22-6-17-8)11(21)18-9-2-7(12(13,14)15)3-16-10(9)20/h2-3,5-6H,4H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea?
1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea has a molecular weight of 332.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-1-(1,3-thiazol-4-ylmethyl)urea is sourced from PubChem (CID 47854777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).