[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate

C13H19N3O3S3 — CID 10338639

IUPAC[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate
SMILESNS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H19N3O3S3/c14-22(17,18)12-3-1-11(2-4-12)5-6-15-21-13(20)16-7-9-19-10-8-16/h1-4,15H,5-10H2,(H2,14,17,18)
InChIKeyWFUHXXNSQFFIMM-UHFFFAOYSA-N
MW361.51 g/mol
LogP0.73
Rot. Bonds5

About [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate

[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate (PubChem CID 10338639) has the molecular formula C13H19N3O3S3 and a molecular weight of 361.51 g/mol. Its IUPAC name is [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate
PubChem CID10338639
Molecular FormulaC13H19N3O3S3
Molecular Weight361.51 g/mol
Exact Mass361.06
IUPAC Name[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate
SMILESNS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H19N3O3S3/c14-22(17,18)12-3-1-11(2-4-12)5-6-15-21-13(20)16-7-9-19-10-8-16/h1-4,15H,5-10H2,(H2,14,17,18)
InChIKeyWFUHXXNSQFFIMM-UHFFFAOYSA-N
XLogP0.73
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate?
The IUPAC name of [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate (CID 10338639) is [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate?
The canonical SMILES for [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate is NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate?
The InChIKey is WFUHXXNSQFFIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S3/c14-22(17,18)12-3-1-11(2-4-12)5-6-15-21-13(20)16-7-9-19-10-8-16/h1-4,15H,5-10H2,(H2,14,17,18).
What are the key properties of [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate?
[2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate has a molecular weight of 361.51 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-sulfamoylphenyl)ethylamino] morpholine-4-carbodithioate is sourced from PubChem (CID 10338639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).