1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C13H12F3N3O2S — CID 58265121

IUPAC1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCO)s1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(21)19-12-17-7-10(22-12)4-5-20/h1-3,6-7,20H,4-5H2,(H2,17,18,19,21)
InChIKeyAHYWJRROQYHUJO-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.34
Rot. Bonds4

About 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58265121) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58265121
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCO)s1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(21)19-12-17-7-10(22-12)4-5-20/h1-3,6-7,20H,4-5H2,(H2,17,18,19,21)
InChIKeyAHYWJRROQYHUJO-UHFFFAOYSA-N
XLogP3.34
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58265121) is 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCO)s1.
What is the InChIKey of 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AHYWJRROQYHUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)18-11(21)19-12-17-7-10(22-12)4-5-20/h1-3,6-7,20H,4-5H2,(H2,17,18,19,21).
What are the key properties of 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 331.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).