8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione

C13H25N3S — CID 939883

IUPAC8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)CCN1NC2(CCC(C)CC2)NC1=S
InChIInChI=1S/C13H25N3S/c1-10(2)6-9-16-12(17)14-13(15-16)7-4-11(3)5-8-13/h10-11,15H,4-9H2,1-3H3,(H,14,17)
InChIKeyOFLFECLXRXZURX-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.63
Rot. Bonds3

About 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione

8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 939883) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID939883
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)CCN1NC2(CCC(C)CC2)NC1=S
InChIInChI=1S/C13H25N3S/c1-10(2)6-9-16-12(17)14-13(15-16)7-4-11(3)5-8-13/h10-11,15H,4-9H2,1-3H3,(H,14,17)
InChIKeyOFLFECLXRXZURX-UHFFFAOYSA-N
XLogP2.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.63
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 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 939883) is 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione is CC(C)CCN1NC2(CCC(C)CC2)NC1=S.
What is the InChIKey of 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is OFLFECLXRXZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(2)6-9-16-12(17)14-13(15-16)7-4-11(3)5-8-13/h10-11,15H,4-9H2,1-3H3,(H,14,17).
What are the key properties of 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 255.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 939883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).