8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione

C17H26N4S — CID 100600729

IUPAC8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCCCCN1NC2(CCN(Cc3ccccc3)CC2)NC1=S
InChIInChI=1S/C17H26N4S/c1-2-3-11-21-16(22)18-17(19-21)9-12-20(13-10-17)14-15-7-5-4-6-8-15/h4-8,19H,2-3,9-14H2,1H3,(H,18,22)
InChIKeyUHERPBWNZCZCRI-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.47
Rot. Bonds5

About 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione

8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (PubChem CID 100600729) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
PubChem CID100600729
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCCCCN1NC2(CCN(Cc3ccccc3)CC2)NC1=S
InChIInChI=1S/C17H26N4S/c1-2-3-11-21-16(22)18-17(19-21)9-12-20(13-10-17)14-15-7-5-4-6-8-15/h4-8,19H,2-3,9-14H2,1H3,(H,18,22)
InChIKeyUHERPBWNZCZCRI-UHFFFAOYSA-N
XLogP2.47
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90954358
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CID 22088087
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CID 143692089
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
1-benzyl-4,4-dimethyl-1,5-diazocane
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4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(3S)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
7-benzyl-2,7-diazaspiro[3.5]nonane;ethane
CID 145233671
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
8-benzyl-2-ethyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 130677273
9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one
CID 23109367

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (CID 100600729) is 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is CCCCN1NC2(CCN(Cc3ccccc3)CC2)NC1=S.
What is the InChIKey of 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The InChIKey is UHERPBWNZCZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c1-2-3-11-21-16(22)18-17(19-21)9-12-20(13-10-17)14-15-7-5-4-6-8-15/h4-8,19H,2-3,9-14H2,1H3,(H,18,22).
What are the key properties of 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione has a molecular weight of 318.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 100600729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).