1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

C15H24N2OS2 — CID 49048597

About 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 49048597) has the molecular formula C15H24N2OS2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
• PubChem CID: 49048597
• Molecular Formula: C15H24N2OS2
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.13
• IUPAC Name: 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
• SMILES: Cc1[nH]c(=S)sc1CC(=O)N1CCCC1CC(C)(C)C
• InChI: InChI=1S/C15H24N2OS2/c1-10-12(20-14(19)16-10)8-13(18)17-7-5-6-11(17)9-15(2,3)4/h11H,5-9H2,1-4H3,(H,16,19)
• InChIKey: IEXIFYPUSBLDGP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?

The IUPAC name of 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 49048597) is 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

What is the SMILES notation for 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?

The canonical SMILES for 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CCCC1CC(C)(C)C.

What is the InChIKey of 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?

The InChIKey is IEXIFYPUSBLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS2/c1-10-12(20-14(19)16-10)8-13(18)17-7-5-6-11(17)9-15(2,3)4/h11H,5-9H2,1-4H3,(H,16,19).

What are the key properties of 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?

1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 312.50 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 49048597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).