N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide

C21H24BrN3O3S — CID 46762195

IUPACN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-4-5-11-28-19-10-9-15(12-18(19)22)20(27)24-21(29)23-16-7-6-8-17(13-16)25(3)14(2)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27,29)
InChIKeyLZDAGNBSHXYTIP-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.74
Rot. Bonds7

About N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide (PubChem CID 46762195) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
PubChem CID46762195
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-4-5-11-28-19-10-9-15(12-18(19)22)20(27)24-21(29)23-16-7-6-8-17(13-16)25(3)14(2)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27,29)
InChIKeyLZDAGNBSHXYTIP-UHFFFAOYSA-N
XLogP4.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
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-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
CID 46762150
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 46761930
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide (CID 46762195) is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1Br.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide?
The InChIKey is LZDAGNBSHXYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-4-5-11-28-19-10-9-15(12-18(19)22)20(27)24-21(29)23-16-7-6-8-17(13-16)25(3)14(2)26/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24,27,29).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide?
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide has a molecular weight of 478.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide is sourced from PubChem (CID 46762195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).