1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea

C13H15F3N4O2S — CID 75372935

IUPAC1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
SMILESO=C(NCc1nccn1CC(F)(F)F)NCC(O)c1ccsc1
InChIInChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-3-2-17-11(20)6-19-12(22)18-5-10(21)9-1-4-23-7-9/h1-4,7,10,21H,5-6,8H2,(H2,18,19,22)
InChIKeyPTNGWLVMOHCWBJ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea (PubChem CID 75372935) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
PubChem CID75372935
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
SMILESO=C(NCc1nccn1CC(F)(F)F)NCC(O)c1ccsc1
InChIInChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-3-2-17-11(20)6-19-12(22)18-5-10(21)9-1-4-23-7-9/h1-4,7,10,21H,5-6,8H2,(H2,18,19,22)
InChIKeyPTNGWLVMOHCWBJ-UHFFFAOYSA-N
XLogP2.04
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea (CID 75372935) is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea is O=C(NCc1nccn1CC(F)(F)F)NCC(O)c1ccsc1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The InChIKey is PTNGWLVMOHCWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c14-13(15,16)8-20-3-2-17-11(20)6-19-12(22)18-5-10(21)9-1-4-23-7-9/h1-4,7,10,21H,5-6,8H2,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea has a molecular weight of 348.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea is sourced from PubChem (CID 75372935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).