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

C25H24BrN3O3S — CID 17228010

IUPAC3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-3-14-32-22-13-12-17(16-21(22)26)23(30)28-25(33)27-19-9-7-8-18(15-19)24(31)29(2)20-10-5-4-6-11-20/h4-13,15-16H,3,14H2,1-2H3,(H2,27,28,30,33)
InChIKeyWBPPNWOGPPZBMK-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.64
Rot. Bonds7

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

3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17228010) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17228010
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-3-14-32-22-13-12-17(16-21(22)26)23(30)28-25(33)27-19-9-7-8-18(15-19)24(31)29(2)20-10-5-4-6-11-20/h4-13,15-16H,3,14H2,1-2H3,(H2,27,28,30,33)
InChIKeyWBPPNWOGPPZBMK-UHFFFAOYSA-N
XLogP5.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.64
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

3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (CID 17228010) is 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is WBPPNWOGPPZBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-3-14-32-22-13-12-17(16-21(22)26)23(30)28-25(33)27-19-9-7-8-18(15-19)24(31)29(2)20-10-5-4-6-11-20/h4-13,15-16H,3,14H2,1-2H3,(H2,27,28,30,33).
What are the key properties of 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 526.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17228010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).