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

C12H23N3S — CID 704627

IUPAC2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)CCN1NC2(CCCCC2)NC1=S
InChIInChI=1S/C12H23N3S/c1-10(2)6-9-15-11(16)13-12(14-15)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H,13,16)
InChIKeyUORKGFMFMPCDOC-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.39
Rot. Bonds3

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

2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 704627) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID704627
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)CCN1NC2(CCCCC2)NC1=S
InChIInChI=1S/C12H23N3S/c1-10(2)6-9-15-11(16)13-12(14-15)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H,13,16)
InChIKeyUORKGFMFMPCDOC-UHFFFAOYSA-N
XLogP2.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 704627) is 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione is CC(C)CCN1NC2(CCCCC2)NC1=S.
What is the InChIKey of 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is UORKGFMFMPCDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(2)6-9-15-11(16)13-12(14-15)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 241.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 704627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).