5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

C18H18BrClN2O3S — CID 17357551

IUPAC5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H18BrClN2O3S/c1-11-3-5-13(10-15(11)20)21-18(26)22-17(23)14-9-12(19)4-6-16(14)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,23,26)
InChIKeyXNRDYXDVGVRTNY-UHFFFAOYSA-N
MW457.78 g/mol
LogP4.56
Rot. Bonds6

About 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357551) has the molecular formula C18H18BrClN2O3S and a molecular weight of 457.78 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357551
Molecular FormulaC18H18BrClN2O3S
Molecular Weight457.78 g/mol
Exact Mass455.99
IUPAC Name5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H18BrClN2O3S/c1-11-3-5-13(10-15(11)20)21-18(26)22-17(23)14-9-12(19)4-6-16(14)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,23,26)
InChIKeyXNRDYXDVGVRTNY-UHFFFAOYSA-N
XLogP4.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.78
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17357254
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188659
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357551) is 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is XNRDYXDVGVRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O3S/c1-11-3-5-13(10-15(11)20)21-18(26)22-17(23)14-9-12(19)4-6-16(14)25-8-7-24-2/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 457.78 g/mol, XLogP of 4.56, 6 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-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).