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

C24H30BrN3O3S — CID 17197282

IUPAC3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C24H30BrN3O3S/c1-4-5-12-26-22(29)17-7-6-8-19(14-17)27-24(32)28-23(30)18-9-10-21(20(25)15-18)31-13-11-16(2)3/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,26,29)(H2,27,28,30,32)
InChIKeyJFGHIZFXVSYHFN-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.53
Rot. Bonds10

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

3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17197282) has the molecular formula C24H30BrN3O3S and a molecular weight of 520.49 g/mol. Its IUPAC name is 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17197282
Molecular FormulaC24H30BrN3O3S
Molecular Weight520.49 g/mol
Exact Mass519.12
IUPAC Name3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C24H30BrN3O3S/c1-4-5-12-26-22(29)17-7-6-8-19(14-17)27-24(32)28-23(30)18-9-10-21(20(25)15-18)31-13-11-16(2)3/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,26,29)(H2,27,28,30,32)
InChIKeyJFGHIZFXVSYHFN-UHFFFAOYSA-N
XLogP5.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 43887161
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17197282) is 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is JFGHIZFXVSYHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3S/c1-4-5-12-26-22(29)17-7-6-8-19(14-17)27-24(32)28-23(30)18-9-10-21(20(25)15-18)31-13-11-16(2)3/h6-10,14-16H,4-5,11-13H2,1-3H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 520.49 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17197282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).