1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea

C16H11F3N2O2S — CID 66545932

IUPAC1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)Nc1csc2ccccc12
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)23-11-5-3-4-10(8-11)20-15(22)21-13-9-24-14-7-2-1-6-12(13)14/h1-9H,(H2,20,21,22)
InChIKeyMIQDYDUQHOBGDR-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.44
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea

1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 66545932) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID66545932
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)Nc1csc2ccccc12
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)23-11-5-3-4-10(8-11)20-15(22)21-13-9-24-14-7-2-1-6-12(13)14/h1-9H,(H2,20,21,22)
InChIKeyMIQDYDUQHOBGDR-UHFFFAOYSA-N
XLogP5.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide
CID 142794804
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
1-[4-(2-amino-4-pyridinyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142716778
N-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84555350
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
(2R)-2-amino-4,4,4-trifluoro-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 135386298

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 66545932) is 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)F)c1)Nc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is MIQDYDUQHOBGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)23-11-5-3-4-10(8-11)20-15(22)21-13-9-24-14-7-2-1-6-12(13)14/h1-9H,(H2,20,21,22).
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 352.34 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 66545932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).