1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea

C23H22Br3F3N2OS — CID 152809142

IUPAC1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H22Br3F3N2OS/c1-2-30-22(33)31-9-3-4-21(32)18-7-5-14(10-20(18)26)6-8-19(23(27,28)29)15-11-16(24)13-17(25)12-15/h5-8,10-13,19H,2-4,9H2,1H3,(H2,30,31,33)/b8-6+
InChIKeySQEOBPZJBITPDF-SOFGYWHQSA-N
MW671.22 g/mol
LogP7.78
Rot. Bonds9

About 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea

1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea (PubChem CID 152809142) has the molecular formula C23H22Br3F3N2OS and a molecular weight of 671.22 g/mol. Its IUPAC name is 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
PubChem CID152809142
Molecular FormulaC23H22Br3F3N2OS
Molecular Weight671.22 g/mol
Exact Mass667.90
IUPAC Name1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H22Br3F3N2OS/c1-2-30-22(33)31-9-3-4-21(32)18-7-5-14(10-20(18)26)6-8-19(23(27,28)29)15-11-16(24)13-17(25)12-15/h5-8,10-13,19H,2-4,9H2,1H3,(H2,30,31,33)/b8-6+
InChIKeySQEOBPZJBITPDF-SOFGYWHQSA-N
XLogP7.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide
CID 153262905
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide
CID 146784599
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-tert-butyl-4-oxobutanamide
CID 152998824
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
CID 148862213
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea?
The IUPAC name of 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea (CID 152809142) is 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea?
The canonical SMILES for 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea is CCNC(=S)NCCCC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea?
The InChIKey is SQEOBPZJBITPDF-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H22Br3F3N2OS/c1-2-30-22(33)31-9-3-4-21(32)18-7-5-14(10-20(18)26)6-8-19(23(27,28)29)15-11-16(24)13-17(25)12-15/h5-8,10-13,19H,2-4,9H2,1H3,(H2,30,31,33)/b8-6+.
What are the key properties of 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea?
1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea has a molecular weight of 671.22 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea is sourced from PubChem (CID 152809142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).