1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

C16H18F4N4OS — CID 11567293

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11567293) has the molecular formula C16H18F4N4OS and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 11567293
• Molecular Formula: C16H18F4N4OS
• Molecular Weight: 390.41 g/mol
• Exact Mass: 390.11
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
• SMILES: CC(C)N(C)Cc1csc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C16H18F4N4OS/c1-9(2)24(3)7-11-8-26-15(22-11)23-14(25)21-10-4-5-13(17)12(6-10)16(18,19)20/h4-6,8-9H,7H2,1-3H3,(H2,21,22,23,25)
• InChIKey: AQSCCZRLZWEKQY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.41
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11567293) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is CC(C)N(C)Cc1csc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?

The InChIKey is AQSCCZRLZWEKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4OS/c1-9(2)24(3)7-11-8-26-15(22-11)23-14(25)21-10-4-5-13(17)12(6-10)16(18,19)20/h4-6,8-9H,7H2,1-3H3,(H2,21,22,23,25).

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 390.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11567293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).