1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

C15H15F3N2O2S — CID 90498154

IUPAC1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCc1cccs1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)14(22,11-5-2-1-3-6-11)10-20-13(21)19-9-12-7-4-8-23-12/h1-8,22H,9-10H2,(H2,19,20,21)
InChIKeyTTZFMALJJDXLTO-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.00
Rot. Bonds5

About 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (PubChem CID 90498154) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
PubChem CID90498154
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCc1cccs1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)14(22,11-5-2-1-3-6-11)10-20-13(21)19-9-12-7-4-8-23-12/h1-8,22H,9-10H2,(H2,19,20,21)
InChIKeyTTZFMALJJDXLTO-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (CID 90498154) is 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is O=C(NCc1cccs1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The InChIKey is TTZFMALJJDXLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c16-15(17,18)14(22,11-5-2-1-3-6-11)10-20-13(21)19-9-12-7-4-8-23-12/h1-8,22H,9-10H2,(H2,19,20,21).
What are the key properties of 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea has a molecular weight of 344.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is sourced from PubChem (CID 90498154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).