5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide

C25H26BrN3O4S2 — CID 17351953

IUPAC5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-4-13-33-23-12-6-18(26)15-22(23)24(30)28-25(34)27-19-8-10-21(11-9-19)35(31,32)29-20-7-5-16(2)17(3)14-20/h5-12,14-15,29H,4,13H2,1-3H3,(H2,27,28,30,34)
InChIKeyJNTAZYGMIZLWNR-UHFFFAOYSA-N
MW576.54 g/mol
LogP5.78
Rot. Bonds8

About 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 17351953) has the molecular formula C25H26BrN3O4S2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID17351953
Molecular FormulaC25H26BrN3O4S2
Molecular Weight576.54 g/mol
Exact Mass575.05
IUPAC Name5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-4-13-33-23-12-6-18(26)15-22(23)24(30)28-25(34)27-19-8-10-21(11-9-19)35(31,32)29-20-7-5-16(2)17(3)14-20/h5-12,14-15,29H,4,13H2,1-3H3,(H2,27,28,30,34)
InChIKeyJNTAZYGMIZLWNR-UHFFFAOYSA-N
XLogP5.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094210
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide (CID 17351953) is 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is JNTAZYGMIZLWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S2/c1-4-13-33-23-12-6-18(26)15-22(23)24(30)28-25(34)27-19-8-10-21(11-9-19)35(31,32)29-20-7-5-16(2)17(3)14-20/h5-12,14-15,29H,4,13H2,1-3H3,(H2,27,28,30,34).
What are the key properties of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 576.54 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17351953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).