1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C18H14F3N3O2S — CID 90645512

IUPAC1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cccc(-c2nccs2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)26-15-6-4-14(5-7-15)24-17(25)23-11-12-2-1-3-13(10-12)16-22-8-9-27-16/h1-10H,11H2,(H2,23,24,25)
InChIKeyFOQGKYFZJPXSNG-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.03
Rot. Bonds5

About 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90645512) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90645512
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cccc(-c2nccs2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)26-15-6-4-14(5-7-15)24-17(25)23-11-12-2-1-3-13(10-12)16-22-8-9-27-16/h1-10H,11H2,(H2,23,24,25)
InChIKeyFOQGKYFZJPXSNG-UHFFFAOYSA-N
XLogP5.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90645512) is 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCc1cccc(-c2nccs2)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FOQGKYFZJPXSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)26-15-6-4-14(5-7-15)24-17(25)23-11-12-2-1-3-13(10-12)16-22-8-9-27-16/h1-10H,11H2,(H2,23,24,25).
What are the key properties of 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 393.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90645512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).