2-[4-(benzylsulfamoyl)phenyl]ethanethioamide

C15H16N2O2S2 — CID 79185403

IUPAC2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c16-15(20)10-12-6-8-14(9-7-12)21(18,19)17-11-13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H2,16,20)
InChIKeyYZBQYMJTQREZGY-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide

2-[4-(benzylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79185403) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
PubChem CID79185403
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c16-15(20)10-12-6-8-14(9-7-12)21(18,19)17-11-13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H2,16,20)
InChIKeyYZBQYMJTQREZGY-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
N-benzyl-4-(3-hydroxypropyl)benzenesulfonamide
CID 39436087
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79203528
4-(benzylsulfamoyl)benzoate
CID 4743721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide (CID 79185403) is 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is YZBQYMJTQREZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c16-15(20)10-12-6-8-14(9-7-12)21(18,19)17-11-13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H2,16,20).
What are the key properties of 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide?
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 320.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79185403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).