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

C20H23N3O4S2 — CID 4948781

IUPACN-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC)cc1
InChIInChI=1S/C20H23N3O4S2/c1-3-13-21-29(25,26)16-11-9-15(10-12-16)22-20(28)23-19(24)17-7-5-6-8-18(17)27-14-4-2/h3,5-12,21H,1,4,13-14H2,2H3,(H2,22,23,24,28)
InChIKeyYBESXELCYSNABO-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.07
Rot. Bonds9

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

N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 4948781) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID4948781
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC)cc1
InChIInChI=1S/C20H23N3O4S2/c1-3-13-21-29(25,26)16-11-9-15(10-12-16)22-20(28)23-19(24)17-7-5-6-8-18(17)27-14-4-2/h3,5-12,21H,1,4,13-14H2,2H3,(H2,22,23,24,28)
InChIKeyYBESXELCYSNABO-UHFFFAOYSA-N
XLogP3.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.07
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-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932985
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926856
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562

Frequently Asked Questions

What is the IUPAC name of N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide (CID 4948781) is N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC)cc1.
What is the InChIKey of N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is YBESXELCYSNABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-3-13-21-29(25,26)16-11-9-15(10-12-16)22-20(28)23-19(24)17-7-5-6-8-18(17)27-14-4-2/h3,5-12,21H,1,4,13-14H2,2H3,(H2,22,23,24,28).
What are the key properties of N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide?
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 433.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 4948781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).