2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione

C23H35NS — CID 139160540

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=S)C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H35NS/c1-16(2)18-11-10-12-19(17(3)4)20(18)24-21(25)23(15-22(24,5)6)13-8-7-9-14-23/h10-12,16-17H,7-9,13-15H2,1-6H3
InChIKeySFXVACHQMZZKLG-UHFFFAOYSA-N
MW357.61 g/mol
LogP7.20
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione

2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione (PubChem CID 139160540) has the molecular formula C23H35NS and a molecular weight of 357.61 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
PubChem CID139160540
Molecular FormulaC23H35NS
Molecular Weight357.61 g/mol
Exact Mass357.25
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=S)C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H35NS/c1-16(2)18-11-10-12-19(17(3)4)20(18)24-21(25)23(15-22(24,5)6)13-8-7-9-14-23/h10-12,16-17H,7-9,13-15H2,1-6H3
InChIKeySFXVACHQMZZKLG-UHFFFAOYSA-N
XLogP7.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione with MolForge

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Related Compounds

[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
CID 122595108
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
CID 102338200
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440
[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane
CID 132582254
1'-[2,6-di(propan-2-yl)phenyl]-5,6-dimethoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,4'-pyrrolidine]
CID 162733726
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
CID 132545970
(4R)-1-[2,6-di(propan-2-yl)phenyl]-4-ethyl-2,2-dimethyl-4-propylpyrrolidine
CID 145493199

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione (CID 139160540) is 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione is CC(C)c1cccc(C(C)C)c1N1C(=S)C2(CCCCC2)CC1(C)C.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione?
The InChIKey is SFXVACHQMZZKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NS/c1-16(2)18-11-10-12-19(17(3)4)20(18)24-21(25)23(15-22(24,5)6)13-8-7-9-14-23/h10-12,16-17H,7-9,13-15H2,1-6H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione?
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione has a molecular weight of 357.61 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione is sourced from PubChem (CID 139160540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).