(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone

C12H22N2OS — CID 82993770

IUPAC(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCCS2)CCN1
InChIInChI=1S/C12H22N2OS/c1-12(2)9-14(7-6-13-12)11(15)10-5-3-4-8-16-10/h10,13H,3-9H2,1-2H3
InChIKeyQVJYTBLIJNAKPV-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.48
Rot. Bonds1

About (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone

(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone (PubChem CID 82993770) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone
PubChem CID82993770
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCCS2)CCN1
InChIInChI=1S/C12H22N2OS/c1-12(2)9-14(7-6-13-12)11(15)10-5-3-4-8-16-10/h10,13H,3-9H2,1-2H3
InChIKeyQVJYTBLIJNAKPV-UHFFFAOYSA-N
XLogP1.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone (CID 82993770) is (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone is CC1(C)CN(C(=O)C2CCCCS2)CCN1.
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone?
The InChIKey is QVJYTBLIJNAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(2)9-14(7-6-13-12)11(15)10-5-3-4-8-16-10/h10,13H,3-9H2,1-2H3.
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone?
(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone has a molecular weight of 242.39 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone is sourced from PubChem (CID 82993770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).