2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide

C13H18N2O3S2 — CID 82728260

IUPAC2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H18N2O3S2/c1-9-12(6-7-18-9)15-20(16,17)11-4-2-10(3-5-11)8-13(14)19/h2-5,9,12,15H,6-8H2,1H3,(H2,14,19)
InChIKeyORFAMMJGHWRYGN-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.97
Rot. Bonds5

About 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide

2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 82728260) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
PubChem CID82728260
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H18N2O3S2/c1-9-12(6-7-18-9)15-20(16,17)11-4-2-10(3-5-11)8-13(14)19/h2-5,9,12,15H,6-8H2,1H3,(H2,14,19)
InChIKeyORFAMMJGHWRYGN-UHFFFAOYSA-N
XLogP0.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(ethylamino)ethyl]-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076304
4-(1-aminoethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82728733
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
2-[(2-methyloxolan-3-yl)sulfamoyl]ethanethioamide
CID 82728589
2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 82728362
2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
CID 79186393
4-[2-(methylamino)ethoxy]-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076129
3-(aminomethyl)-4-methoxy-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076121
4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82729066
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide (CID 82728260) is 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide is CC1OCCC1NS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is ORFAMMJGHWRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-12(6-7-18-9)15-20(16,17)11-4-2-10(3-5-11)8-13(14)19/h2-5,9,12,15H,6-8H2,1H3,(H2,14,19).
What are the key properties of 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 314.43 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 82728260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).