3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C25H24BrN3O3S — CID 17222187

IUPAC3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CC)c3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-3-29(20-11-6-5-7-12-20)24(31)18-9-8-10-19(15-18)27-25(33)28-23(30)17-13-14-22(32-4-2)21(26)16-17/h5-16H,3-4H2,1-2H3,(H2,27,28,30,33)
InChIKeyNNJOPSKWLUYWLS-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.64
Rot. Bonds7

About 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17222187) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17222187
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CC)c3ccccc3)c2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-3-29(20-11-6-5-7-12-20)24(31)18-9-8-10-19(15-18)27-25(33)28-23(30)17-13-14-22(32-4-2)21(26)16-17/h5-16H,3-4H2,1-2H3,(H2,27,28,30,33)
InChIKeyNNJOPSKWLUYWLS-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-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
5-bromo-2-ethoxy-N-[3-[ethyl(phenyl)carbamoyl]phenyl]benzamide
CID 17222029
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17222187) is 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CC)c3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is NNJOPSKWLUYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-3-29(20-11-6-5-7-12-20)24(31)18-9-8-10-19(15-18)27-25(33)28-23(30)17-13-14-22(32-4-2)21(26)16-17/h5-16H,3-4H2,1-2H3,(H2,27,28,30,33).
What are the key properties of 3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide 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-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17222187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).