3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C20H22BrN3O4S2 — CID 17343076

IUPAC3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O4S2/c1-3-11-22-30(26,27)16-8-6-15(7-9-16)23-20(29)24-19(25)14-5-10-18(17(21)13-14)28-12-4-2/h3,5-10,13,22H,1,4,11-12H2,2H3,(H2,23,24,25,29)
InChIKeyFHPJMQSNBORKBL-UHFFFAOYSA-N
MW512.45 g/mol
LogP3.83
Rot. Bonds9

About 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343076) has the molecular formula C20H22BrN3O4S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17343076
Molecular FormulaC20H22BrN3O4S2
Molecular Weight512.45 g/mol
Exact Mass511.02
IUPAC Name3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O4S2/c1-3-11-22-30(26,27)16-8-6-15(7-9-16)23-20(29)24-19(25)14-5-10-18(17(21)13-14)28-12-4-2/h3,5-10,13,22H,1,4,11-12H2,2H3,(H2,23,24,25,29)
InChIKeyFHPJMQSNBORKBL-UHFFFAOYSA-N
XLogP3.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
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

3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17343076) is 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is FHPJMQSNBORKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S2/c1-3-11-22-30(26,27)16-8-6-15(7-9-16)23-20(29)24-19(25)14-5-10-18(17(21)13-14)28-12-4-2/h3,5-10,13,22H,1,4,11-12H2,2H3,(H2,23,24,25,29).
What are the key properties of 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 512.45 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).