3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide

C20H22BrN3O2S — CID 17197099

IUPAC3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-4-24(5-2)19(26)14-8-10-16(11-9-14)22-20(27)23-18(25)15-7-6-13(3)17(21)12-15/h6-12H,4-5H2,1-3H3,(H2,22,23,25,27)
InChIKeyQGCURUJVWXAPQM-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.37
Rot. Bonds5

About 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 17197099) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID17197099
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-4-24(5-2)19(26)14-8-10-16(11-9-14)22-20(27)23-18(25)15-7-6-13(3)17(21)12-15/h6-12H,4-5H2,1-3H3,(H2,22,23,25,27)
InChIKeyQGCURUJVWXAPQM-UHFFFAOYSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
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-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780937
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide (CID 17197099) is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is QGCURUJVWXAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-4-24(5-2)19(26)14-8-10-16(11-9-14)22-20(27)23-18(25)15-7-6-13(3)17(21)12-15/h6-12H,4-5H2,1-3H3,(H2,22,23,25,27).
What are the key properties of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17197099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).