5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C23H28BrN3O4S — CID 17219325

IUPAC5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1
InChIInChI=1S/C23H28BrN3O4S/c1-15(2)9-11-31-20-8-7-17(24)14-19(20)22(29)27-23(32)26-18-6-4-5-16(13-18)21(28)25-10-12-30-3/h4-8,13-15H,9-12H2,1-3H3,(H,25,28)(H2,26,27,29,32)
InChIKeyQPTJUUVDWIDYIZ-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.38
Rot. Bonds10

About 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17219325) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17219325
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC Name5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1
InChIInChI=1S/C23H28BrN3O4S/c1-15(2)9-11-31-20-8-7-17(24)14-19(20)22(29)27-23(32)26-18-6-4-5-16(13-18)21(28)25-10-12-30-3/h4-8,13-15H,9-12H2,1-3H3,(H,25,28)(H2,26,27,29,32)
InChIKeyQPTJUUVDWIDYIZ-UHFFFAOYSA-N
XLogP4.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
5-bromo-N-[3-(3-methoxypropylcarbamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 26160308
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878294
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097441
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
5-bromo-N-[3-(2-methoxyethylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 17219067

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17219325) is 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is COCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1.
What is the InChIKey of 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is QPTJUUVDWIDYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-15(2)9-11-31-20-8-7-17(24)14-19(20)22(29)27-23(32)26-18-6-4-5-16(13-18)21(28)25-10-12-30-3/h4-8,13-15H,9-12H2,1-3H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17219325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).