2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione

C16H31N3S — CID 848078

IUPAC2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C16H31N3S/c1-7-15(5,6)12-8-10-16(11-9-12)17-13(20)19(18-16)14(2,3)4/h12,18H,7-11H2,1-6H3,(H,17,20)
InChIKeyVHDUHRPUHKRIFJ-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.80
Rot. Bonds2

About 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione

2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 848078) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID848078
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C16H31N3S/c1-7-15(5,6)12-8-10-16(11-9-12)17-13(20)19(18-16)14(2,3)4/h12,18H,7-11H2,1-6H3,(H,17,20)
InChIKeyVHDUHRPUHKRIFJ-UHFFFAOYSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
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-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 848078) is 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione is CCC(C)(C)C1CCC2(CC1)NC(=S)N(C(C)(C)C)N2.
What is the InChIKey of 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is VHDUHRPUHKRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-7-15(5,6)12-8-10-16(11-9-12)17-13(20)19(18-16)14(2,3)4/h12,18H,7-11H2,1-6H3,(H,17,20).
What are the key properties of 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione?
2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 297.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 848078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).