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

C19H20BrN3O2S — CID 17194261

IUPAC2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-12(2)11-17(24)21-13-7-9-14(10-8-13)22-19(26)23-18(25)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyRZHMZOHTMNTYBY-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.56
Rot. Bonds5

About 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17194261) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17194261
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-12(2)11-17(24)21-13-7-9-14(10-8-13)22-19(26)23-18(25)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyRZHMZOHTMNTYBY-UHFFFAOYSA-N
XLogP4.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.56
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

N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (CID 17194261) is 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is RZHMZOHTMNTYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-12(2)11-17(24)21-13-7-9-14(10-8-13)22-19(26)23-18(25)15-5-3-4-6-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 434.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17194261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).