2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione

C17H25NS — CID 138963744

IUPAC2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione
SMILESCCC(C)(C)C(=S)N1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C17H25NS/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h5-7,10-11,15H,4,8-9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyKAOZLFRUPBNYQJ-OAHLLOKOSA-N
MW275.46 g/mol
LogP4.98
Rot. Bonds3

About 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione

2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione (PubChem CID 138963744) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione
PubChem CID138963744
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione
SMILESCCC(C)(C)C(=S)N1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C17H25NS/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h5-7,10-11,15H,4,8-9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyKAOZLFRUPBNYQJ-OAHLLOKOSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione?
The IUPAC name of 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione (CID 138963744) is 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione.
What is the SMILES notation for 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione?
The canonical SMILES for 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione is CCC(C)(C)C(=S)N1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione?
The InChIKey is KAOZLFRUPBNYQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NS/c1-4-17(2,3)16(19)18-13-9-8-12-15(18)14-10-6-5-7-11-14/h5-7,10-11,15H,4,8-9,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione?
2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione has a molecular weight of 275.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R)-2-phenylpiperidin-1-yl]butane-1-thione is sourced from PubChem (CID 138963744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).