[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C17H27N5O2S2 — CID 5156561

IUPAC[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H27N5O2S2/c1-17(2,3)13-10-12(20(6)18-13)15(24)22-9-7-8-21(22)14(23)11-26-16(25)19(4)5/h10H,7-9,11H2,1-6H3
InChIKeyUKNIXJJKCXPEHG-UHFFFAOYSA-N
MW397.57 g/mol
LogP1.89
Rot. Bonds3

About [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 5156561) has the molecular formula C17H27N5O2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID5156561
Molecular FormulaC17H27N5O2S2
Molecular Weight397.57 g/mol
Exact Mass397.16
IUPAC Name[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H27N5O2S2/c1-17(2,3)13-10-12(20(6)18-13)15(24)22-9-7-8-21(22)14(23)11-26-16(25)19(4)5/h10H,7-9,11H2,1-6H3
InChIKeyUKNIXJJKCXPEHG-UHFFFAOYSA-N
XLogP1.89
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 5156561) is [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is UKNIXJJKCXPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S2/c1-17(2,3)13-10-12(20(6)18-13)15(24)22-9-7-8-21(22)14(23)11-26-16(25)19(4)5/h10H,7-9,11H2,1-6H3.
What are the key properties of [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 397.57 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 5156561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).