2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide

C13H18N2O2S2 — CID 79184823

IUPAC2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCC2CCC2)cc1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)8-10-4-6-12(7-5-10)19(16,17)15-9-11-2-1-3-11/h4-7,11,15H,1-3,8-9H2,(H2,14,18)
InChIKeyOYHWLVVEPUPTCA-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.59
Rot. Bonds6

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

2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79184823) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
PubChem CID79184823
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCC2CCC2)cc1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)8-10-4-6-12(7-5-10)19(16,17)15-9-11-2-1-3-11/h4-7,11,15H,1-3,8-9H2,(H2,14,18)
InChIKeyOYHWLVVEPUPTCA-UHFFFAOYSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.59
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

2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
CID 79186393
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
N-(cyclobutylmethyl)-4-hydrazinylbenzenesulfonamide
CID 43455189
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
N-(cyclohexylmethyl)-4-ethylbenzenesulfonamide
CID 3776153
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
4-(1-aminoethyl)-N-(cyclobutylmethyl)benzenesulfonamide
CID 43298854
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
4-(2-aminoethoxy)-N-(cyclobutylmethyl)benzenesulfonamide
CID 106024417

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide (CID 79184823) is 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)NCC2CCC2)cc1.
What is the InChIKey of 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is OYHWLVVEPUPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c14-13(18)8-10-4-6-12(7-5-10)19(16,17)15-9-11-2-1-3-11/h4-7,11,15H,1-3,8-9H2,(H2,14,18).
What are the key properties of 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide?
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 298.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79184823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).