3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione

C15H24N2O2S — CID 80613039

IUPAC3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCCS1
InChIInChI=1S/C15H24N2O2S/c1-10-13(18)16-15(2,11-6-7-11)14(19)17(10)9-12-5-3-4-8-20-12/h10-12H,3-9H2,1-2H3,(H,16,18)
InChIKeyNADMAHGTBHBJDE-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.79
Rot. Bonds3

About 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione

3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione (PubChem CID 80613039) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
PubChem CID80613039
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCCS1
InChIInChI=1S/C15H24N2O2S/c1-10-13(18)16-15(2,11-6-7-11)14(19)17(10)9-12-5-3-4-8-20-12/h10-12H,3-9H2,1-2H3,(H,16,18)
InChIKeyNADMAHGTBHBJDE-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione (CID 80613039) is 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione is CC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCCS1.
What is the InChIKey of 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is NADMAHGTBHBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-10-13(18)16-15(2,11-6-7-11)14(19)17(10)9-12-5-3-4-8-20-12/h10-12H,3-9H2,1-2H3,(H,16,18).
What are the key properties of 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione?
3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 296.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 80613039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).