5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H26BrN3O3S — CID 17251817

IUPAC5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C30H26BrN3O3S/c1-20-7-5-6-10-25(20)28(35)32-23-12-14-24(15-13-23)33-30(38)34-29(36)26-19-22(31)11-16-27(26)37-18-17-21-8-3-2-4-9-21/h2-16,19H,17-18H2,1H3,(H,32,35)(H2,33,34,36,38)
InChIKeyIJUMUOSXNQRRNS-UHFFFAOYSA-N
MW588.53 g/mol
LogP6.76
Rot. Bonds8

About 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17251817) has the molecular formula C30H26BrN3O3S and a molecular weight of 588.53 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17251817
Molecular FormulaC30H26BrN3O3S
Molecular Weight588.53 g/mol
Exact Mass587.09
IUPAC Name5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C30H26BrN3O3S/c1-20-7-5-6-10-25(20)28(35)32-23-12-14-24(15-13-23)33-30(38)34-29(36)26-19-22(31)11-16-27(26)37-18-17-21-8-3-2-4-9-21/h2-16,19H,17-18H2,1H3,(H,32,35)(H2,33,34,36,38)
InChIKeyIJUMUOSXNQRRNS-UHFFFAOYSA-N
XLogP6.76
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17251817) is 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is IJUMUOSXNQRRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O3S/c1-20-7-5-6-10-25(20)28(35)32-23-12-14-24(15-13-23)33-30(38)34-29(36)26-19-22(31)11-16-27(26)37-18-17-21-8-3-2-4-9-21/h2-16,19H,17-18H2,1H3,(H,32,35)(H2,33,34,36,38).
What are the key properties of 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 588.53 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).