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

C18H19BrN2O3S — CID 17357499

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-12-3-6-14(7-4-12)20-18(25)21-17(22)15-11-13(19)5-8-16(15)24-10-9-23-2/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyZEMWZJNFHWMEFI-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.91
Rot. Bonds6

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

5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide (PubChem CID 17357499) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
PubChem CID17357499
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-12-3-6-14(7-4-12)20-18(25)21-17(22)15-11-13(19)5-8-16(15)24-10-9-23-2/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyZEMWZJNFHWMEFI-UHFFFAOYSA-N
XLogP3.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.91
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-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
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-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188659
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide (CID 17357499) is 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide?
The InChIKey is ZEMWZJNFHWMEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-12-3-6-14(7-4-12)20-18(25)21-17(22)15-11-13(19)5-8-16(15)24-10-9-23-2/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,25).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide has a molecular weight of 423.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17357499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).