5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide

C20H22BrClN2O2S — CID 17343576

IUPAC5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22BrClN2O2S/c1-2-3-4-5-11-26-18-10-9-14(21)12-17(18)19(25)24-20(27)23-16-8-6-7-15(22)13-16/h6-10,12-13H,2-5,11H2,1H3,(H2,23,24,25,27)
InChIKeyCXHPKVNGTFDEEQ-UHFFFAOYSA-N
MW469.83 g/mol
LogP6.19
Rot. Bonds8

About 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343576) has the molecular formula C20H22BrClN2O2S and a molecular weight of 469.83 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID17343576
Molecular FormulaC20H22BrClN2O2S
Molecular Weight469.83 g/mol
Exact Mass468.03
IUPAC Name5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22BrClN2O2S/c1-2-3-4-5-11-26-18-10-9-14(21)12-17(18)19(25)24-20(27)23-16-8-6-7-15(22)13-16/h6-10,12-13H,2-5,11H2,1H3,(H2,23,24,25,27)
InChIKeyCXHPKVNGTFDEEQ-UHFFFAOYSA-N
XLogP6.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.83
LogP ≤ 56.19
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

N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide (CID 17343576) is 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is CXHPKVNGTFDEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O2S/c1-2-3-4-5-11-26-18-10-9-14(21)12-17(18)19(25)24-20(27)23-16-8-6-7-15(22)13-16/h6-10,12-13H,2-5,11H2,1H3,(H2,23,24,25,27).
What are the key properties of 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 469.83 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).