2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide

C17H24N2OS — CID 104967487

IUPAC2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C17H24N2OS/c1-12-7-6-8-13(2)19(12)17(20)15(16(18)21)11-14-9-4-3-5-10-14/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H2,18,21)/t12-,13+,15?
InChIKeyKENQMPNTQQKCFL-NNQSOWQGSA-N
MW304.46 g/mol
LogP2.92
Rot. Bonds4

About 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide

2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide (PubChem CID 104967487) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide.

Molecular Properties

Compound Name2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide
PubChem CID104967487
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C17H24N2OS/c1-12-7-6-8-13(2)19(12)17(20)15(16(18)21)11-14-9-4-3-5-10-14/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H2,18,21)/t12-,13+,15?
InChIKeyKENQMPNTQQKCFL-NNQSOWQGSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide?
The IUPAC name of 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide (CID 104967487) is 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide.
What is the SMILES notation for 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide?
The canonical SMILES for 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide is C[C@@H]1CCC[C@H](C)N1C(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide?
The InChIKey is KENQMPNTQQKCFL-NNQSOWQGSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-12-7-6-8-13(2)19(12)17(20)15(16(18)21)11-14-9-4-3-5-10-14/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H2,18,21)/t12-,13+,15?.
What are the key properties of 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide?
2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide has a molecular weight of 304.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide is sourced from PubChem (CID 104967487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).