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

C18H18BrN3O2S — CID 54791512

IUPAC3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-2-10-20-16(23)12-6-8-15(9-7-12)21-18(25)22-17(24)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyXTFHQRIFELNYFE-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.72
Rot. Bonds5

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

3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 54791512) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID54791512
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-2-10-20-16(23)12-6-8-15(9-7-12)21-18(25)22-17(24)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyXTFHQRIFELNYFE-UHFFFAOYSA-N
XLogP3.72
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 54791512) is 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is XTFHQRIFELNYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-2-10-20-16(23)12-6-8-15(9-7-12)21-18(25)22-17(24)13-4-3-5-14(19)11-13/h3-9,11H,2,10H2,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 420.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).