2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide

C16H19N3O3S — CID 3852196

IUPAC2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NC1CC1
InChIInChI=1S/C16H19N3O3S/c20-15(9-11-2-5-13-14(8-11)22-10-21-13)18-6-1-7-19(18)16(23)17-12-3-4-12/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,23)
InChIKeyROOAXGAAXOAKKM-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.44
Rot. Bonds3

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

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide (PubChem CID 3852196) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
PubChem CID3852196
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NC1CC1
InChIInChI=1S/C16H19N3O3S/c20-15(9-11-2-5-13-14(8-11)22-10-21-13)18-6-1-7-19(18)16(23)17-12-3-4-12/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,23)
InChIKeyROOAXGAAXOAKKM-UHFFFAOYSA-N
XLogP1.44
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.44
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

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
CID 3827567
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]-4,4,4-trifluorobutan-1-one
CID 3727599
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
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
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide (CID 3852196) is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide is O=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NC1CC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide?
The InChIKey is ROOAXGAAXOAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-15(9-11-2-5-13-14(8-11)22-10-21-13)18-6-1-7-19(18)16(23)17-12-3-4-12/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide?
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide has a molecular weight of 333.41 g/mol, XLogP of 1.44, 3 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-cyclopropylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3852196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).