N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

C27H28BrN3O3S — CID 43887161

IUPACN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H28BrN3O3S/c1-18(2)13-14-34-24-12-11-21(16-23(24)28)26(33)31-27(35)30-22-10-6-9-20(15-22)25(32)29-17-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyUWFMGEXUUBVQSB-UHFFFAOYSA-N
MW554.51 g/mol
LogP5.93
Rot. Bonds9

About N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (PubChem CID 43887161) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
PubChem CID43887161
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1Br
InChIInChI=1S/C27H28BrN3O3S/c1-18(2)13-14-34-24-12-11-21(16-23(24)28)26(33)31-27(35)30-22-10-6-9-20(15-22)25(32)29-17-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyUWFMGEXUUBVQSB-UHFFFAOYSA-N
XLogP5.93
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.93
H-Bond Donors ≤ 53
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-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (CID 43887161) is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1Br.
What is the InChIKey of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The InChIKey is UWFMGEXUUBVQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-18(2)13-14-34-24-12-11-21(16-23(24)28)26(33)31-27(35)30-22-10-6-9-20(15-22)25(32)29-17-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide has a molecular weight of 554.51 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 43887161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).