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

C13H15F3N4O2S — CID 97215541

IUPAC1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
SMILESO=C(NCc1nccn1CC(F)(F)F)NC[C@@H](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)/t10-/m1/s1
InChIKeyPTNGWLVMOHCWBJ-SNVBAGLBSA-N
MW348.35 g/mol
LogP2.04
Rot. Bonds6

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

1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea (PubChem CID 97215541) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
PubChem CID97215541
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
SMILESO=C(NCc1nccn1CC(F)(F)F)NC[C@@H](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)/t10-/m1/s1
InChIKeyPTNGWLVMOHCWBJ-SNVBAGLBSA-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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Related Compounds

4-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylmorpholine
CID 71920154
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 72002904
1-(2-Hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 75372935
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]urea
CID 96409318
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]urea
CID 96409319
(2R)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylmorpholine
CID 97085325
(2S)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiophen-3-ylmorpholine
CID 97085326
1-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 97215542
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419710
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653878
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-1-thiophen-3-ylethanol
CID 113240080
2-(1H-imidazol-2-yl)-1-thiophen-3-ylethanol
CID 61082639

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea (CID 97215541) is 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea is O=C(NCc1nccn1CC(F)(F)F)NC[C@@H](O)c1ccsc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
The InChIKey is PTNGWLVMOHCWBJ-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea?
1-[(2S)-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-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea is sourced from PubChem (CID 97215541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).