2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C22H16BrCl3F3NOS — CID 123682199

IUPAC2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESC=C(NC(=S)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)CC
InChIInChI=1S/C22H16BrCl3F3NOS/c1-3-19(31)11(2)30-21(32)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)20(26)18(25)10-13/h4-10,15H,2-3H2,1H3,(H,30,32)
InChIKeyVBVQWCFUGICSRU-UHFFFAOYSA-N
MW585.70 g/mol
LogP8.53
Rot. Bonds7

About 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 123682199) has the molecular formula C22H16BrCl3F3NOS and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
PubChem CID123682199
Molecular FormulaC22H16BrCl3F3NOS
Molecular Weight585.70 g/mol
Exact Mass582.92
IUPAC Name2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESC=C(NC(=S)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)CC
InChIInChI=1S/C22H16BrCl3F3NOS/c1-3-19(31)11(2)30-21(32)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)20(26)18(25)10-13/h4-10,15H,2-3H2,1H3,(H,30,32)
InChIKeyVBVQWCFUGICSRU-UHFFFAOYSA-N
XLogP8.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76903177
2-bromo-N-(1-cyclopropyl-4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123233598
2-bromo-N-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123305887
2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123309960
2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 123328255
2-bromo-N-(1,1,1-trifluoro-5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123413843
2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 123693937
2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123798313
2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123813737
2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123865073
5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one
CID 141407814
2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 144653058

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 123682199) is 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is C=C(NC(=S)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)CC.
What is the InChIKey of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is VBVQWCFUGICSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl3F3NOS/c1-3-19(31)11(2)30-21(32)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)20(26)18(25)10-13/h4-10,15H,2-3H2,1H3,(H,30,32).
What are the key properties of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 585.70 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 123682199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).