2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

C12H23N3S — CID 950158

IUPAC2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCC2(CC1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C12H23N3S/c1-9-5-7-12(8-6-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)
InChIKeyMHKQKTXCWUPKMU-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.39
Rot. Bonds

About 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 950158) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID950158
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCC2(CC1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C12H23N3S/c1-9-5-7-12(8-6-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)
InChIKeyMHKQKTXCWUPKMU-UHFFFAOYSA-N
XLogP2.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.39
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-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 950158) is 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC1CCC2(CC1)NC(=S)N(C(C)(C)C)N2.
What is the InChIKey of 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is MHKQKTXCWUPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9-5-7-12(8-6-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 241.40 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 950158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).