1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C9H9F6N3OS — CID 659736

IUPAC1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N3OS/c1-2-7(8(10,11)12,9(13,14)15)18-5(19)17-6-16-3-4-20-6/h3-4H,2H2,1H3,(H2,16,17,18,19)
InChIKeyRMGXEAWYXGCDFG-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.54
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 659736) has the molecular formula C9H9F6N3OS and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID659736
Molecular FormulaC9H9F6N3OS
Molecular Weight321.25 g/mol
Exact Mass321.04
IUPAC Name1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N3OS/c1-2-7(8(10,11)12,9(13,14)15)18-5(19)17-6-16-3-4-20-6/h3-4H,2H2,1H3,(H2,16,17,18,19)
InChIKeyRMGXEAWYXGCDFG-UHFFFAOYSA-N
XLogP3.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]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-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 659736) is 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is RMGXEAWYXGCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3OS/c1-2-7(8(10,11)12,9(13,14)15)18-5(19)17-6-16-3-4-20-6/h3-4H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 321.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 659736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).