2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide

C12H16N2O2S2 — CID 113485518

IUPAC2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
SMILESCC1(NS(=O)(=O)c2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C12H16N2O2S2/c1-12(6-7-12)14-18(15,16)10-4-2-9(3-5-10)8-11(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17)
InChIKeyDXYOACCJHJFPKG-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.35
Rot. Bonds5

About 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide

2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 113485518) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID113485518
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
SMILESCC1(NS(=O)(=O)c2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C12H16N2O2S2/c1-12(6-7-12)14-18(15,16)10-4-2-9(3-5-10)8-11(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17)
InChIKeyDXYOACCJHJFPKG-UHFFFAOYSA-N
XLogP1.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.35
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-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79186045
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
N-(1-methylcyclopropyl)benzenesulfonamide
CID 67608807
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
4-(1-hydroxyethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113485862
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide (CID 113485518) is 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide is CC1(NS(=O)(=O)c2ccc(CC(N)=S)cc2)CC1.
What is the InChIKey of 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is DXYOACCJHJFPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-12(6-7-12)14-18(15,16)10-4-2-9(3-5-10)8-11(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17).
What are the key properties of 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 284.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 113485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).