3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide

C25H26BrN3O4S2 — CID 17343087

IUPAC3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1Br
InChIInChI=1S/C25H26BrN3O4S2/c1-4-14-33-22-13-8-18(15-21(22)26)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(2)6-5-7-17(23)3/h5-13,15,29H,4,14H2,1-3H3,(H2,27,28,30,34)
InChIKeyOJNZZUKOLNGJBJ-UHFFFAOYSA-N
MW576.54 g/mol
LogP5.78
Rot. Bonds8

About 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343087) has the molecular formula C25H26BrN3O4S2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17343087
Molecular FormulaC25H26BrN3O4S2
Molecular Weight576.54 g/mol
Exact Mass575.05
IUPAC Name3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1Br
InChIInChI=1S/C25H26BrN3O4S2/c1-4-14-33-22-13-8-18(15-21(22)26)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(2)6-5-7-17(23)3/h5-13,15,29H,4,14H2,1-3H3,(H2,27,28,30,34)
InChIKeyOJNZZUKOLNGJBJ-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

3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
3-bromo-N-[4-(phenylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17342662
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide (CID 17343087) is 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is OJNZZUKOLNGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S2/c1-4-14-33-22-13-8-18(15-21(22)26)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(2)6-5-7-17(23)3/h5-13,15,29H,4,14H2,1-3H3,(H2,27,28,30,34).
What are the key properties of 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-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 3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).