2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide

C24H23BrF6N2S2 — CID 134217864

IUPAC2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide
SMILESCc1cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2S2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5+
InChIKeyFHHZHSAILPXBNK-FNORWQNLSA-N
MW597.49 g/mol
LogP7.48
Rot. Bonds7

About 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide

2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 134217864) has the molecular formula C24H23BrF6N2S2 and a molecular weight of 597.49 g/mol. Its IUPAC name is 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide
PubChem CID134217864
Molecular FormulaC24H23BrF6N2S2
Molecular Weight597.49 g/mol
Exact Mass596.04
IUPAC Name2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide
SMILESCc1cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2S2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5+
InChIKeyFHHZHSAILPXBNK-FNORWQNLSA-N
XLogP7.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide (CID 134217864) is 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide is Cc1cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is FHHZHSAILPXBNK-FNORWQNLSA-N. The full InChI is InChI=1S/C24H23BrF6N2S2/c1-13-8-17(9-14(2)15(13)3)19(24(29,30)31)7-5-16-4-6-18(20(25)10-16)22(35)32-11-21(34)33-12-23(26,27)28/h4-10,19H,11-12H2,1-3H3,(H,32,35)(H,33,34)/b7-5+.
What are the key properties of 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide?
2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 597.49 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 134217864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).