5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide

C20H21BrCl2N2O2S — CID 17343583

IUPAC5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21BrCl2N2O2S/c1-2-3-4-5-10-27-18-9-6-13(21)11-15(18)19(26)25-20(28)24-17-8-7-14(22)12-16(17)23/h6-9,11-12H,2-5,10H2,1H3,(H2,24,25,26,28)
InChIKeyZNNOHKZYFOGLFT-UHFFFAOYSA-N
MW504.28 g/mol
LogP6.84
Rot. Bonds8

About 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343583) has the molecular formula C20H21BrCl2N2O2S and a molecular weight of 504.28 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID17343583
Molecular FormulaC20H21BrCl2N2O2S
Molecular Weight504.28 g/mol
Exact Mass501.99
IUPAC Name5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21BrCl2N2O2S/c1-2-3-4-5-10-27-18-9-6-13(21)11-15(18)19(26)25-20(28)24-17-8-7-14(22)12-16(17)23/h6-9,11-12H,2-5,10H2,1H3,(H2,24,25,26,28)
InChIKeyZNNOHKZYFOGLFT-UHFFFAOYSA-N
XLogP6.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.28
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-N-(2,4-dichlorophenyl)-2-propoxybenzamide
CID 17351367
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide (CID 17343583) is 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is ZNNOHKZYFOGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrCl2N2O2S/c1-2-3-4-5-10-27-18-9-6-13(21)11-15(18)19(26)25-20(28)24-17-8-7-14(22)12-16(17)23/h6-9,11-12H,2-5,10H2,1H3,(H2,24,25,26,28).
What are the key properties of 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 504.28 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).