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

C15H15F3N2O2S — CID 95368354

IUPAC1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC[C@@H](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)/t13-/m1/s1
InChIKeyJNTQOVVTAOATED-CYBMUJFWSA-N
MW344.36 g/mol
LogP3.30
Rot. Bonds5

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

1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 95368354) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID95368354
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC[C@@H](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)/t13-/m1/s1
InChIKeyJNTQOVVTAOATED-CYBMUJFWSA-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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Related Compounds

1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 90534946
(E)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 90534684
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-(2,6-difluorophenyl)-3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 95368355
1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 90498154
2-chloro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 129032345
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
N'-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(2-methylpropyl)oxamide
CID 90534872
N'-[2-(furan-3-yl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 71798386
N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 95368190

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea (CID 95368354) is 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NC[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is JNTQOVVTAOATED-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
1-[(2S)-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-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 95368354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).