5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C20H22BrClN2O3S — CID 17351116

IUPAC5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1Cl
InChIInChI=1S/C20H22BrClN2O3S/c1-12(2)8-9-27-17-6-4-13(21)10-15(17)19(25)24-20(28)23-14-5-7-18(26-3)16(22)11-14/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,28)
InChIKeyXYHFPYYACQOECI-UHFFFAOYSA-N
MW485.83 g/mol
LogP5.66
Rot. Bonds7

About 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351116) has the molecular formula C20H22BrClN2O3S and a molecular weight of 485.83 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351116
Molecular FormulaC20H22BrClN2O3S
Molecular Weight485.83 g/mol
Exact Mass484.02
IUPAC Name5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1Cl
InChIInChI=1S/C20H22BrClN2O3S/c1-12(2)8-9-27-17-6-4-13(21)10-15(17)19(25)24-20(28)23-14-5-7-18(26-3)16(22)11-14/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,28)
InChIKeyXYHFPYYACQOECI-UHFFFAOYSA-N
XLogP5.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropoxy)benzamide
CID 17050839
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351116) is 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1Cl.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is XYHFPYYACQOECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O3S/c1-12(2)8-9-27-17-6-4-13(21)10-15(17)19(25)24-20(28)23-14-5-7-18(26-3)16(22)11-14/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 485.83 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).