2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide

C9H12N2O2S3 — CID 107642029

IUPAC2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide
SMILESCSc1ccccc1NS(=O)(=O)CC(N)=S
InChIInChI=1S/C9H12N2O2S3/c1-15-8-5-3-2-4-7(8)11-16(12,13)6-9(10)14/h2-5,11H,6H2,1H3,(H2,10,14)
InChIKeyOGAFSMSTHQIIEQ-UHFFFAOYSA-N
MW276.41 g/mol
LogP1.44
Rot. Bonds5

About 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide

2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide (PubChem CID 107642029) has the molecular formula C9H12N2O2S3 and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide
PubChem CID107642029
Molecular FormulaC9H12N2O2S3
Molecular Weight276.41 g/mol
Exact Mass276.01
IUPAC Name2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide
SMILESCSc1ccccc1NS(=O)(=O)CC(N)=S
InChIInChI=1S/C9H12N2O2S3/c1-15-8-5-3-2-4-7(8)11-16(12,13)6-9(10)14/h2-5,11H,6H2,1H3,(H2,10,14)
InChIKeyOGAFSMSTHQIIEQ-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide?
The IUPAC name of 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide (CID 107642029) is 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide is CSc1ccccc1NS(=O)(=O)CC(N)=S.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide?
The InChIKey is OGAFSMSTHQIIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S3/c1-15-8-5-3-2-4-7(8)11-16(12,13)6-9(10)14/h2-5,11H,6H2,1H3,(H2,10,14).
What are the key properties of 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide?
2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide has a molecular weight of 276.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)sulfamoyl]ethanethioamide is sourced from PubChem (CID 107642029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).