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

C28H31BrF6N2OS — CID 162570745

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(CCC)c1C
InChIInChI=1S/C28H31BrF6N2OS/c1-4-6-19-13-21(14-20(7-5-2)17(19)3)23(28(33,34)35)11-9-18-8-10-22(24(29)12-18)26(39)36-15-25(38)37-16-27(30,31)32/h8-14,23H,4-7,15-16H2,1-3H3,(H,36,39)(H,37,38)/b11-9+
InChIKeyIPLNOWBSDJHBIR-PKNBQFBNSA-N
MW637.53 g/mol
LogP7.97
Rot. Bonds11

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

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 162570745) has the molecular formula C28H31BrF6N2OS and a molecular weight of 637.53 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID162570745
Molecular FormulaC28H31BrF6N2OS
Molecular Weight637.53 g/mol
Exact Mass636.12
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(CCC)c1C
InChIInChI=1S/C28H31BrF6N2OS/c1-4-6-19-13-21(14-20(7-5-2)17(19)3)23(28(33,34)35)11-9-18-8-10-22(24(29)12-18)26(39)36-15-25(38)37-16-27(30,31)32/h8-14,23H,4-7,15-16H2,1-3H3,(H,36,39)(H,37,38)/b11-9+
InChIKeyIPLNOWBSDJHBIR-PKNBQFBNSA-N
XLogP7.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 57.97
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-(4-methyl-3,5-dipropylphenyl)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-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 162570745) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)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-(4-methyl-3,5-dipropylphenyl)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-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is CCCc1cc(C(/C=C/c2ccc(C(=S)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(CCC)c1C.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IPLNOWBSDJHBIR-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H31BrF6N2OS/c1-4-6-19-13-21(14-20(7-5-2)17(19)3)23(28(33,34)35)11-9-18-8-10-22(24(29)12-18)26(39)36-15-25(38)37-16-27(30,31)32/h8-14,23H,4-7,15-16H2,1-3H3,(H,36,39)(H,37,38)/b11-9+.
What are the key properties of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 637.53 g/mol, XLogP of 7.97, 11 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-(4-methyl-3,5-dipropylphenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 162570745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).