1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea

C15H15F3N2O2S — CID 56765524

IUPAC1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)11-5-3-10(4-6-11)13(21)9-20-14(22)19-8-12-2-1-7-23-12/h1-7,13,21H,8-9H2,(H2,19,20,22)
InChIKeyJNTQOVVTAOATED-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea

1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 56765524) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID56765524
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)11-5-3-10(4-6-11)13(21)9-20-14(22)19-8-12-2-1-7-23-12/h1-7,13,21H,8-9H2,(H2,19,20,22)
InChIKeyJNTQOVVTAOATED-UHFFFAOYSA-N
XLogP3.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea (CID 56765524) is 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is JNTQOVVTAOATED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c16-15(17,18)11-5-3-10(4-6-11)13(21)9-20-14(22)19-8-12-2-1-7-23-12/h1-7,13,21H,8-9H2,(H2,19,20,22).
What are the key properties of 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 344.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 56765524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).