(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone

C13H24N2OS — CID 120819844

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCSCC2)CCC1N
InChIInChI=1S/C13H24N2OS/c1-13(2)9-15(6-3-11(13)14)12(16)10-4-7-17-8-5-10/h10-11H,3-9,14H2,1-2H3
InChIKeyREQKMGBVIMJQDO-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.72
Rot. Bonds1

About (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone (PubChem CID 120819844) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
PubChem CID120819844
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCSCC2)CCC1N
InChIInChI=1S/C13H24N2OS/c1-13(2)9-15(6-3-11(13)14)12(16)10-4-7-17-8-5-10/h10-11H,3-9,14H2,1-2H3
InChIKeyREQKMGBVIMJQDO-UHFFFAOYSA-N
XLogP1.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone (CID 120819844) is (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone is CC1(C)CN(C(=O)C2CCSCC2)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone?
The InChIKey is REQKMGBVIMJQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-13(2)9-15(6-3-11(13)14)12(16)10-4-7-17-8-5-10/h10-11H,3-9,14H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone has a molecular weight of 256.41 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone is sourced from PubChem (CID 120819844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).