[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C17H25N3O3S3 — CID 8580922

IUPAC[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C17H25N3O3S3/c1-13(2)19(3)26(22,23)15-8-6-14(7-9-15)18-16(21)12-25-17(24)20-10-4-5-11-20/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyZMOWXDNBADZNEI-UHFFFAOYSA-N
MW415.61 g/mol
LogP2.77
Rot. Bonds6

About [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8580922) has the molecular formula C17H25N3O3S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8580922
Molecular FormulaC17H25N3O3S3
Molecular Weight415.61 g/mol
Exact Mass415.11
IUPAC Name[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C17H25N3O3S3/c1-13(2)19(3)26(22,23)15-8-6-14(7-9-15)18-16(21)12-25-17(24)20-10-4-5-11-20/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyZMOWXDNBADZNEI-UHFFFAOYSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1151816
CID 1151816
CID 43405474
CID 43405474
CID 97278
CID 97278
CID 23645365
CID 23645365
CID 673038
CID 673038
CID 2836734
CID 2836734
CID 135413939
CID 135413939
CID 720658
CID 720658
CID 883155
CID 883155
CID 2965080
CID 2965080
CID 697580
CID 697580
CID 697595
CID 697595

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8580922) is [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is ZMOWXDNBADZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S3/c1-13(2)19(3)26(22,23)15-8-6-14(7-9-15)18-16(21)12-25-17(24)20-10-4-5-11-20/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,21).
What are the key properties of [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 415.61 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8580922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).