1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C20H15F3N2O2S — CID 90613181

IUPAC1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)14-6-8-15(9-7-14)25-19(27)24-12-16-10-11-17(28-16)18(26)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27)
InChIKeyDKEPAIWGWAIXNY-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.32
Rot. Bonds5

About 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90613181) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90613181
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(C(=O)c2ccccc2)s1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)14-6-8-15(9-7-14)25-19(27)24-12-16-10-11-17(28-16)18(26)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27)
InChIKeyDKEPAIWGWAIXNY-UHFFFAOYSA-N
XLogP5.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90612474
1-[(5-benzoylthiophen-2-yl)methyl]-3-cyclopropylurea
CID 90613154
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 86986978
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51093356
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
2-(5-benzoylthiophen-2-yl)acetic acid
CID 3751763

Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90613181) is 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCc1ccc(C(=O)c2ccccc2)s1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DKEPAIWGWAIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)14-6-8-15(9-7-14)25-19(27)24-12-16-10-11-17(28-16)18(26)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,27).
What are the key properties of 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 404.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90613181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).