1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C16H21F3N4O2S — CID 87003778

IUPAC1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCC(c1cccs1)N(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H21F3N4O2S/c1-11(12-5-4-10-26-12)23(3)14(24)21-7-6-15(25,16(17,18)19)13-20-8-9-22(13)2/h4-5,8-11,25H,6-7H2,1-3H3,(H,21,24)
InChIKeyXBHLEFPTHZOJBZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.02
Rot. Bonds6

About 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 87003778) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID87003778
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Name1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCC(c1cccs1)N(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H21F3N4O2S/c1-11(12-5-4-10-26-12)23(3)14(24)21-7-6-15(25,16(17,18)19)13-20-8-9-22(13)2/h4-5,8-11,25H,6-7H2,1-3H3,(H,21,24)
InChIKeyXBHLEFPTHZOJBZ-UHFFFAOYSA-N
XLogP3.02
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 87003778) is 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CC(c1cccs1)N(C)C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is XBHLEFPTHZOJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2S/c1-11(12-5-4-10-26-12)23(3)14(24)21-7-6-15(25,16(17,18)19)13-20-8-9-22(13)2/h4-5,8-11,25H,6-7H2,1-3H3,(H,21,24).
What are the key properties of 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 390.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 87003778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).