2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide

C17H21N3O3S — CID 3827567

IUPAC2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3S/c1-12(2)10-18-17(24)20-7-3-6-19(20)16(21)9-13-4-5-14-15(8-13)23-11-22-14/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,18,24)
InChIKeyZESPXIREELIVHS-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.86
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide (PubChem CID 3827567) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
PubChem CID3827567
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3S/c1-12(2)10-18-17(24)20-7-3-6-19(20)16(21)9-13-4-5-14-15(8-13)23-11-22-14/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,18,24)
InChIKeyZESPXIREELIVHS-UHFFFAOYSA-N
XLogP1.86
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3549777
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
N-[2-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3785246
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
CID 3453626
ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3488425
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidine-1-carbonyl]pyridine-2-carbonitrile
CID 3774759

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide (CID 3827567) is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide is C=C(C)CNC(=S)N1CCCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide?
The InChIKey is ZESPXIREELIVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(2)10-18-17(24)20-7-3-6-19(20)16(21)9-13-4-5-14-15(8-13)23-11-22-14/h4-5,8H,1,3,6-7,9-11H2,2H3,(H,18,24).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide?
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide has a molecular weight of 347.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3827567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).