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

C19H20BrN3O2S — CID 54780937

IUPAC3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-12-3-7-14(11-16(12)20)18(25)23-19(26)22-15-8-4-13(5-9-15)6-10-17(24)21-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyAQWVNTMPKZNPOJ-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.56
Rot. Bonds5

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

3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 54780937) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID54780937
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-12-3-7-14(11-16(12)20)18(25)23-19(26)22-15-8-4-13(5-9-15)6-10-17(24)21-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyAQWVNTMPKZNPOJ-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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

3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-4-methyl-N-[4-(3-phenylpropanoylamino)phenyl]benzamide
CID 17233516
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
3-bromo-4-methyl-N-(4-propylphenyl)benzamide
CID 81472098
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 54780937) is 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CNC(=O)CCc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is AQWVNTMPKZNPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-12-3-7-14(11-16(12)20)18(25)23-19(26)22-15-8-4-13(5-9-15)6-10-17(24)21-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 434.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).