5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide

C19H22BrN3O4S2 — CID 17352047

IUPAC5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H22BrN3O4S2/c1-4-11-27-17-10-5-13(20)12-16(17)18(24)22-19(28)21-14-6-8-15(9-7-14)29(25,26)23(2)3/h5-10,12H,4,11H2,1-3H3,(H2,21,22,24,28)
InChIKeyGWJJUBDSOBLZFQ-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.62
Rot. Bonds7

About 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352047) has the molecular formula C19H22BrN3O4S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID17352047
Molecular FormulaC19H22BrN3O4S2
Molecular Weight500.44 g/mol
Exact Mass499.02
IUPAC Name5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H22BrN3O4S2/c1-4-11-27-17-10-5-13(20)12-16(17)18(24)22-19(28)21-14-6-8-15(9-7-14)29(25,26)23(2)3/h5-10,12H,4,11H2,1-3H3,(H2,21,22,24,28)
InChIKeyGWJJUBDSOBLZFQ-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17351966
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide (CID 17352047) is 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is GWJJUBDSOBLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S2/c1-4-11-27-17-10-5-13(20)12-16(17)18(24)22-19(28)21-14-6-8-15(9-7-14)29(25,26)23(2)3/h5-10,12H,4,11H2,1-3H3,(H2,21,22,24,28).
What are the key properties of 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 500.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).