5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

C21H26BrN3O4S2 — CID 17094531

IUPAC5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C21H26BrN3O4S2/c1-4-12-25(13-5-2)31(27,28)17-9-7-16(8-10-17)23-21(30)24-20(26)18-14-15(22)6-11-19(18)29-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,24,26,30)
InChIKeyNWMTUJWFCCTYDR-UHFFFAOYSA-N
MW528.49 g/mol
LogP4.40
Rot. Bonds9

About 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17094531) has the molecular formula C21H26BrN3O4S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17094531
Molecular FormulaC21H26BrN3O4S2
Molecular Weight528.49 g/mol
Exact Mass527.05
IUPAC Name5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C21H26BrN3O4S2/c1-4-12-25(13-5-2)31(27,28)17-9-7-16(8-10-17)23-21(30)24-20(26)18-14-15(22)6-11-19(18)29-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,24,26,30)
InChIKeyNWMTUJWFCCTYDR-UHFFFAOYSA-N
XLogP4.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.40
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

5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350783
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045864
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 17094531) is 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is CCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1.
What is the InChIKey of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is NWMTUJWFCCTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S2/c1-4-12-25(13-5-2)31(27,28)17-9-7-16(8-10-17)23-21(30)24-20(26)18-14-15(22)6-11-19(18)29-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,24,26,30).
What are the key properties of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 528.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17094531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).