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

C17H25N3O3S2 — CID 3853711

IUPACN-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H25N3O3S2/c1-13(2)12-18-17(24)20-10-4-9-19(20)16(21)11-14-5-7-15(8-6-14)25(3,22)23/h5-8,13H,4,9-12H2,1-3H3,(H,18,24)
InChIKeyANLVNPFBIUPLJJ-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.61
Rot. Bonds5

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

N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide (PubChem CID 3853711) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
PubChem CID3853711
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC NameN-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H25N3O3S2/c1-13(2)12-18-17(24)20-10-4-9-19(20)16(21)11-14-5-7-15(8-6-14)25(3,22)23/h5-8,13H,4,9-12H2,1-3H3,(H,18,24)
InChIKeyANLVNPFBIUPLJJ-UHFFFAOYSA-N
XLogP1.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.61
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-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 4994179
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
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
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3783265
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
CID 94151759

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The IUPAC name of N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide (CID 3853711) is N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The canonical SMILES for N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide is CC(C)CNC(=S)N1CCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
The InChIKey is ANLVNPFBIUPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-13(2)12-18-17(24)20-10-4-9-19(20)16(21)11-14-5-7-15(8-6-14)25(3,22)23/h5-8,13H,4,9-12H2,1-3H3,(H,18,24).
What are the key properties of N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide?
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide has a molecular weight of 383.54 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3853711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).