1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C18H21F3N2O2S — CID 52547446

IUPAC1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCCN(Cc1cccs1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O2S/c1-2-23(11-16-4-3-9-26-16)17(24)22-10-14-5-7-15(8-6-14)12-25-13-18(19,20)21/h3-9H,2,10-13H2,1H3,(H,22,24)
InChIKeyCBPPVVYUQUVKCK-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.56
Rot. Bonds8

About 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 52547446) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID52547446
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCCN(Cc1cccs1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O2S/c1-2-23(11-16-4-3-9-26-16)17(24)22-10-14-5-7-15(8-6-14)12-25-13-18(19,20)21/h3-9H,2,10-13H2,1H3,(H,22,24)
InChIKeyCBPPVVYUQUVKCK-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-ethyl-1-(thiophen-2-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 52653379
3-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 60614756
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
3-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 27718176
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
N-ethyl-2-methyl-2-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 62848345
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 52547446) is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is CCN(Cc1cccs1)C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is CBPPVVYUQUVKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-2-23(11-16-4-3-9-26-16)17(24)22-10-14-5-7-15(8-6-14)12-25-13-18(19,20)21/h3-9H,2,10-13H2,1H3,(H,22,24).
What are the key properties of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 386.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 52547446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).