2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C24H23BrF6N2OS — CID 134217512

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2OS/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+
InChIKeyGJGHZNNFHPQDRN-FNORWQNLSA-N
MW581.42 g/mol
LogP6.68
Rot. Bonds7

About 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134217512) has the molecular formula C24H23BrF6N2OS and a molecular weight of 581.42 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134217512
Molecular FormulaC24H23BrF6N2OS
Molecular Weight581.42 g/mol
Exact Mass580.06
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H23BrF6N2OS/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+
InChIKeyGJGHZNNFHPQDRN-FNORWQNLSA-N
XLogP6.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 56.68
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-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 134217512) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GJGHZNNFHPQDRN-FNORWQNLSA-N. The full InChI is InChI=1S/C24H23BrF6N2OS/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-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 581.42 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134217512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).