N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide

C22H25N3O4S2 — CID 4926856

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C22H25N3O4S2/c1-4-15-25(16-5-2)31(27,28)18-13-11-17(12-14-18)23-22(30)24-21(26)19-9-7-8-10-20(19)29-6-3/h4-5,7-14H,1-2,6,15-16H2,3H3,(H2,23,24,26,30)
InChIKeyFAYSXZMSSLVARO-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.57
Rot. Bonds10

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 4926856) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID4926856
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C22H25N3O4S2/c1-4-15-25(16-5-2)31(27,28)18-13-11-17(12-14-18)23-22(30)24-21(26)19-9-7-8-10-20(19)29-6-3/h4-5,7-14H,1-2,6,15-16H2,3H3,(H2,23,24,26,30)
InChIKeyFAYSXZMSSLVARO-UHFFFAOYSA-N
XLogP3.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.57
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]-2-chlorobenzamide
CID 1015661
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-2-hexoxybenzamide
CID 4942095
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945998
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-2-(3-methylbutoxy)benzamide
CID 4943521
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045864
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide (CID 4926856) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is FAYSXZMSSLVARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-4-15-25(16-5-2)31(27,28)18-13-11-17(12-14-18)23-22(30)24-21(26)19-9-7-8-10-20(19)29-6-3/h4-5,7-14H,1-2,6,15-16H2,3H3,(H2,23,24,26,30).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 459.59 g/mol, XLogP of 3.57, 10 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]-2-ethoxybenzamide is sourced from PubChem (CID 4926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).