[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate

C17H20N6O3S3 — CID 162651445

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H20N6O3S3/c18-29(25,26)14-4-2-13(3-5-14)21-15(24)12-28-17(27)23-10-8-22(9-11-23)16-19-6-1-7-20-16/h1-7H,8-12H2,(H,21,24)(H2,18,25,26)
InChIKeyZVNONGKMYAONBZ-UHFFFAOYSA-N
MW452.59 g/mol
LogP0.90
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate (PubChem CID 162651445) has the molecular formula C17H20N6O3S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate
PubChem CID162651445
Molecular FormulaC17H20N6O3S3
Molecular Weight452.59 g/mol
Exact Mass452.08
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H20N6O3S3/c18-29(25,26)14-4-2-13(3-5-14)21-15(24)12-28-17(27)23-10-8-22(9-11-23)16-19-6-1-7-20-16/h1-7H,8-12H2,(H,21,24)(H2,18,25,26)
InChIKeyZVNONGKMYAONBZ-UHFFFAOYSA-N
XLogP0.90
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acetylsulfadiazine
CID 64952
N4-Acetylsulfamerazine
CID 67181
Gsk837149A
CID 57519517
4-[4-(3,4-Dimethyl-2-Oxo-2,3-Dihydro-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-N-(2-Methoxy-Ethyl)-Benzenesulfonamide
CID 11339532
4-pyridin-2-yl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187640
2-pyrimidin-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2462840
(E)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(thiophen-2-yl)acrylamide
CID 2147336
2-(4-pyridin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20970546
3-Acetyl-1-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}thiourea
CID 2412823
N-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 56953735
N-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953736
N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438272

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate (CID 162651445) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate is NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The InChIKey is ZVNONGKMYAONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S3/c18-29(25,26)14-4-2-13(3-5-14)21-15(24)12-28-17(27)23-10-8-22(9-11-23)16-19-6-1-7-20-16/h1-7H,8-12H2,(H,21,24)(H2,18,25,26).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate has a molecular weight of 452.59 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate is sourced from PubChem (CID 162651445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).