2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide

C20H30N4O4S2 — CID 74224103

IUPAC2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O4S2/c1-30(26,27)18-6-4-17(5-7-18)16-19(25)23-10-3-11-24(23)20(29)21-8-2-9-22-12-14-28-15-13-22/h4-7H,2-3,8-16H2,1H3,(H,21,29)
InChIKeyXBYMIJRHGJZUKI-UHFFFAOYSA-N
MW454.62 g/mol
LogP0.68
Rot. Bonds7

About 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide

2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide (PubChem CID 74224103) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
PubChem CID74224103
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O4S2/c1-30(26,27)18-6-4-17(5-7-18)16-19(25)23-10-3-11-24(23)20(29)21-8-2-9-22-12-14-28-15-13-22/h4-7H,2-3,8-16H2,1H3,(H,21,29)
InChIKeyXBYMIJRHGJZUKI-UHFFFAOYSA-N
XLogP0.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
2-(4-methylsulfonylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 3546363
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
CID 3709333
N-(3-morpholin-4-ylpropyl)-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108518499
2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491
2-methyl-5-(methylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 55527296
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide (CID 74224103) is 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide is CS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide?
The InChIKey is XBYMIJRHGJZUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-30(26,27)18-6-4-17(5-7-18)16-19(25)23-10-3-11-24(23)20(29)21-8-2-9-22-12-14-28-15-13-22/h4-7H,2-3,8-16H2,1H3,(H,21,29).
What are the key properties of 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide?
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide has a molecular weight of 454.62 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 74224103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).