3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide

C23H28BrN3O4S — CID 26160805

IUPAC3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCOC)c2)cc1Br
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-13-31-20-10-9-17(15-19(20)24)22(29)27-23(32)26-18-8-5-7-16(14-18)21(28)25-11-6-12-30-2/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyRCEOMLVACMYMPZ-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.52
Rot. Bonds11

About 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 26160805) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID26160805
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC Name3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCOC)c2)cc1Br
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-13-31-20-10-9-17(15-19(20)24)22(29)27-23(32)26-18-8-5-7-16(14-18)21(28)25-11-6-12-30-2/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyRCEOMLVACMYMPZ-UHFFFAOYSA-N
XLogP4.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.52
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

3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-(2-methoxyethoxy)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 17222743

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 26160805) is 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCOC)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RCEOMLVACMYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-3-4-13-31-20-10-9-17(15-19(20)24)22(29)27-23(32)26-18-8-5-7-16(14-18)21(28)25-11-6-12-30-2/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26160805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).