N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide

C21H19BrCl3F3N2OS — CID 134222173

About N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide

N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide (PubChem CID 134222173) has the molecular formula C21H19BrCl3F3N2OS and a molecular weight of 590.72 g/mol. Its IUPAC name is N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide.

Molecular Properties

• Compound Name: N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide
• PubChem CID: 134222173
• Molecular Formula: C21H19BrCl3F3N2OS
• Molecular Weight: 590.72 g/mol
• Exact Mass: 587.94
• IUPAC Name: N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide
• SMILES: CCC(=S)N(C)NC(O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C21H19BrCl3F3N2OS/c1-3-18(32)30(2)29-20(31)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)19(25)17(24)10-12/h4-10,14,20,29,31H,3H2,1-2H3/b7-5+
• InChIKey: CEHWCVFTDGKTSY-FNORWQNLSA-N
• XLogP: 7.93
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide?

The IUPAC name of N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide (CID 134222173) is N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide.

What is the SMILES notation for N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide?

The canonical SMILES for N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide is CCC(=S)N(C)NC(O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide?

The InChIKey is CEHWCVFTDGKTSY-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19BrCl3F3N2OS/c1-3-18(32)30(2)29-20(31)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)19(25)17(24)10-12/h4-10,14,20,29,31H,3H2,1-2H3/b7-5+.

What are the key properties of N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide?

N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide has a molecular weight of 590.72 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-hydroxymethyl]-N-methylpropanethiohydrazide is sourced from PubChem (CID 134222173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).