N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide

C16H17N3O3S2 — CID 4929109

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3S2/c1-12(20)18-16(23)19-14-7-9-15(10-8-14)24(21,22)17-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,18,19,20,23)
InChIKeyWLEMVSONLYCNES-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.00
Rot. Bonds5

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide (PubChem CID 4929109) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
PubChem CID4929109
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3S2/c1-12(20)18-16(23)19-14-7-9-15(10-8-14)24(21,22)17-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,18,19,20,23)
InChIKeyWLEMVSONLYCNES-UHFFFAOYSA-N
XLogP2.00
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
N-[4-(benzylsulfamoyl)phenyl]-2-(2-methylphenyl)acetamide
CID 17145886
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
N-[4-(benzylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 2987452

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide (CID 4929109) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide?
The InChIKey is WLEMVSONLYCNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-12(20)18-16(23)19-14-7-9-15(10-8-14)24(21,22)17-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,18,19,20,23).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).