2-(4-sulfamoylphenyl)ethylcarbamodithioic acid

C9H12N2O2S3 — CID 82593514

IUPAC2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)S)cc1
InChIInChI=1S/C9H12N2O2S3/c10-16(12,13)8-3-1-7(2-4-8)5-6-11-9(14)15/h1-4H,5-6H2,(H2,10,12,13)(H2,11,14,15)
InChIKeyAFJLPUZDDRARNP-UHFFFAOYSA-N
MW276.41 g/mol
LogP0.68
Rot. Bonds4

About 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid

2-(4-sulfamoylphenyl)ethylcarbamodithioic acid (PubChem CID 82593514) has the molecular formula C9H12N2O2S3 and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
PubChem CID82593514
Molecular FormulaC9H12N2O2S3
Molecular Weight276.41 g/mol
Exact Mass276.01
IUPAC Name2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)S)cc1
InChIInChI=1S/C9H12N2O2S3/c10-16(12,13)8-3-1-7(2-4-8)5-6-11-9(14)15/h1-4H,5-6H2,(H2,10,12,13)(H2,11,14,15)
InChIKeyAFJLPUZDDRARNP-UHFFFAOYSA-N
XLogP0.68
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
N-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]thiophene-2-carboxamide
CID 2271589
(E)-N-[2-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 23320209
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid?
The IUPAC name of 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid (CID 82593514) is 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid is NS(=O)(=O)c1ccc(CCNC(=S)S)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid?
The InChIKey is AFJLPUZDDRARNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S3/c10-16(12,13)8-3-1-7(2-4-8)5-6-11-9(14)15/h1-4H,5-6H2,(H2,10,12,13)(H2,11,14,15).
What are the key properties of 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid?
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid has a molecular weight of 276.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethylcarbamodithioic acid is sourced from PubChem (CID 82593514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).