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

C22H19BrCl3F3N2S — CID 90295211

IUPAC2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESFC(F)(F)C(/C=C/c1ccc(C(=S)NC2CCNCC2)c(Br)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C22H19BrCl3F3N2S/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+
InChIKeyDFVMTOHJDZLSHM-DUXPYHPUSA-N
MW586.73 g/mol
LogP7.79
Rot. Bonds5

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

2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 90295211) has the molecular formula C22H19BrCl3F3N2S and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
PubChem CID90295211
Molecular FormulaC22H19BrCl3F3N2S
Molecular Weight586.73 g/mol
Exact Mass583.95
IUPAC Name2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESFC(F)(F)C(/C=C/c1ccc(C(=S)NC2CCNCC2)c(Br)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C22H19BrCl3F3N2S/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+
InChIKeyDFVMTOHJDZLSHM-DUXPYHPUSA-N
XLogP7.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 90295211) is 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is FC(F)(F)C(/C=C/c1ccc(C(=S)NC2CCNCC2)c(Br)c1)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is DFVMTOHJDZLSHM-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H19BrCl3F3N2S/c23-17-9-12(1-3-15(17)21(32)31-14-5-7-30-8-6-14)2-4-16(22(27,28)29)13-10-18(24)20(26)19(25)11-13/h1-4,9-11,14,16,30H,5-8H2,(H,31,32)/b4-2+.
What are the key properties of 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 586.73 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 90295211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).