3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C27H28BrN3O3S — CID 17343078

IUPAC3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C27H28BrN3O3S/c1-3-17-34-24-14-13-20(18-22(24)28)25(32)30-27(35)31(2)23-12-8-7-11-21(23)26(33)29-16-15-19-9-5-4-6-10-19/h4-14,18H,3,15-17H2,1-2H3,(H,29,33)(H,30,32,35)
InChIKeyNZFDONHVEWKSLI-UHFFFAOYSA-N
MW554.51 g/mol
LogP5.36
Rot. Bonds9

About 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343078) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17343078
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC Name3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C27H28BrN3O3S/c1-3-17-34-24-14-13-20(18-22(24)28)25(32)30-27(35)31(2)23-12-8-7-11-21(23)26(33)29-16-15-19-9-5-4-6-10-19/h4-14,18H,3,15-17H2,1-2H3,(H,29,33)(H,30,32,35)
InChIKeyNZFDONHVEWKSLI-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.36
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

2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
3-bromo-4-(2-methoxyethoxy)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 17356398
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
CID 4947360
N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4947172
3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073042
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17343078) is 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is NZFDONHVEWKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-3-17-34-24-14-13-20(18-22(24)28)25(32)30-27(35)31(2)23-12-8-7-11-21(23)26(33)29-16-15-19-9-5-4-6-10-19/h4-14,18H,3,15-17H2,1-2H3,(H,29,33)(H,30,32,35).
What are the key properties of 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 554.51 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).