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

C16H10F4N4OS — CID 24896119

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESNC(=O)N(c1ccc(F)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C16H10F4N4OS/c17-12-4-3-10(6-11(12)16(18,19)20)24(14(21)25)15-23-13(8-26-15)9-2-1-5-22-7-9/h1-8H,(H2,21,25)
InChIKeyJBSIOXNVUHMPJS-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.58
Rot. Bonds3

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896119) has the molecular formula C16H10F4N4OS and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896119
Molecular FormulaC16H10F4N4OS
Molecular Weight382.34 g/mol
Exact Mass382.05
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESNC(=O)N(c1ccc(F)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C16H10F4N4OS/c17-12-4-3-10(6-11(12)16(18,19)20)24(14(21)25)15-23-13(8-26-15)9-2-1-5-22-7-9/h1-8H,(H2,21,25)
InChIKeyJBSIOXNVUHMPJS-UHFFFAOYSA-N
XLogP4.58
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896119) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is NC(=O)N(c1ccc(F)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is JBSIOXNVUHMPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4OS/c17-12-4-3-10(6-11(12)16(18,19)20)24(14(21)25)15-23-13(8-26-15)9-2-1-5-22-7-9/h1-8H,(H2,21,25).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 382.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).