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

C20H23N3O5S2 — CID 17353818

IUPAC4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-3-12-21-30(25,26)18-10-6-16(7-11-18)22-20(29)23-19(24)15-4-8-17(9-5-15)28-14-13-27-2/h3-11,21H,1,12-14H2,2H3,(H2,22,23,24,29)
InChIKeyHYIGLRXXODWWII-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.30
Rot. Bonds10

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

4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17353818) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17353818
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-3-12-21-30(25,26)18-10-6-16(7-11-18)22-20(29)23-19(24)15-4-8-17(9-5-15)28-14-13-27-2/h3-11,21H,1,12-14H2,2H3,(H2,22,23,24,29)
InChIKeyHYIGLRXXODWWII-UHFFFAOYSA-N
XLogP2.30
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
N-(4-methoxyphenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258037
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[4-(2-methoxyethoxy)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 46442034
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 4935751
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17353818) is 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HYIGLRXXODWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-3-12-21-30(25,26)18-10-6-16(7-11-18)22-20(29)23-19(24)15-4-8-17(9-5-15)28-14-13-27-2/h3-11,21H,1,12-14H2,2H3,(H2,22,23,24,29).
What are the key properties of 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 449.55 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17353818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).