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

C18H18BrN3O2S — CID 54792329

IUPAC3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1C
InChIInChI=1S/C18H18BrN3O2S/c1-3-16(23)21-15-10-14(8-7-11(15)2)20-18(25)22-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,21,23)(H2,20,22,24,25)
InChIKeyYOUIMKOSFYXXAV-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.23
Rot. Bonds4

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

3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 54792329) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID54792329
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1C
InChIInChI=1S/C18H18BrN3O2S/c1-3-16(23)21-15-10-14(8-7-11(15)2)20-18(25)22-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,21,23)(H2,20,22,24,25)
InChIKeyYOUIMKOSFYXXAV-UHFFFAOYSA-N
XLogP4.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.23
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

4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46761468
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
N-(2-methoxyethyl)-3-[[2-[4-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54838931
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
3-ethoxy-N-[4-methyl-3-(propanoylamino)phenyl]benzamide
CID 46761087
N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-3-(propanoylamino)benzamide
CID 55840659
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 54792329) is 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1C.
What is the InChIKey of 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is YOUIMKOSFYXXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-3-16(23)21-15-10-14(8-7-11(15)2)20-18(25)22-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,21,23)(H2,20,22,24,25).
What are the key properties of 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 420.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54792329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).