N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

C23H26BrN3O4S2 — CID 17352062

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C23H26BrN3O4S2/c1-4-13-27(14-5-2)33(29,30)19-10-8-18(9-11-19)25-23(32)26-22(28)20-16-17(24)7-12-21(20)31-15-6-3/h4-5,7-12,16H,1-2,6,13-15H2,3H3,(H2,25,26,28,32)
InChIKeyMKMMBEHHSJABFQ-UHFFFAOYSA-N
MW552.52 g/mol
LogP4.73
Rot. Bonds11

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (PubChem CID 17352062) has the molecular formula C23H26BrN3O4S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
PubChem CID17352062
Molecular FormulaC23H26BrN3O4S2
Molecular Weight552.52 g/mol
Exact Mass551.05
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1
InChIInChI=1S/C23H26BrN3O4S2/c1-4-13-27(14-5-2)33(29,30)19-10-8-18(9-11-19)25-23(32)26-22(28)20-16-17(24)7-12-21(20)31-15-6-3/h4-5,7-12,16H,1-2,6,13-15H2,3H3,(H2,25,26,28,32)
InChIKeyMKMMBEHHSJABFQ-UHFFFAOYSA-N
XLogP4.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-phenylethoxy)benzamide
CID 17046688
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide
CID 17350017
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926856
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342760
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-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide (CID 17352062) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
The InChIKey is MKMMBEHHSJABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S2/c1-4-13-27(14-5-2)33(29,30)19-10-8-18(9-11-19)25-23(32)26-22(28)20-16-17(24)7-12-21(20)31-15-6-3/h4-5,7-12,16H,1-2,6,13-15H2,3H3,(H2,25,26,28,32).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide has a molecular weight of 552.52 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide is sourced from PubChem (CID 17352062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).