N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide

C21H24ClN3O3S2 — CID 4994179

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-30(27,28)19-9-5-17(6-10-19)15-20(26)24-13-2-14-25(24)21(29)23-12-11-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,29)
InChIKeyVWJXCTFCVZGCDT-UHFFFAOYSA-N
MW466.03 g/mol
LogP2.85
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide (PubChem CID 4994179) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
PubChem CID4994179
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-30(27,28)19-9-5-17(6-10-19)15-20(26)24-13-2-14-25(24)21(29)23-12-11-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,29)
InChIKeyVWJXCTFCVZGCDT-UHFFFAOYSA-N
XLogP2.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
CID 3709333
2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3783265
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide (CID 4994179) is N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide is CS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=S)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The InChIKey is VWJXCTFCVZGCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c1-30(27,28)19-9-5-17(6-10-19)15-20(26)24-13-2-14-25(24)21(29)23-12-11-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide has a molecular weight of 466.03 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide is sourced from PubChem (CID 4994179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).