2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione

C11H21N3S — CID 705090

IUPAC2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)N1NC2(CCCCC2)NC1=S
InChIInChI=1S/C11H21N3S/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15)
InChIKeyIOSBDCUCLGSGRX-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.14
Rot. Bonds

About 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 705090) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID705090
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)N1NC2(CCCCC2)NC1=S
InChIInChI=1S/C11H21N3S/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15)
InChIKeyIOSBDCUCLGSGRX-UHFFFAOYSA-N
XLogP2.14
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 950158
2-Cyclohexyl-5,5-diethyl-1,2,4-triazolidine-3-thione
CID 134156902
2-(3-Methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704627
2-Tert-butyl-1,2,4-triazaspiro[4.6]undecane-3-thione
CID 705273
2-Methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 723561
2-Tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3990077
5-Butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione
CID 4009641
1,2,4-Triazaspiro[4.5]decane-3-thione
CID 15860136
4-[1-(t-Butylazo)cyclohexyl]-1-(t-Butyl)thiosemicarbazide
CID 21431129
(5R,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 728827
(5R,7R)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 728828
(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 728829

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 705090) is 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC(C)(C)N1NC2(CCCCC2)NC1=S.
What is the InChIKey of 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is IOSBDCUCLGSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15).
What are the key properties of 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 227.38 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 705090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).