2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione

C9H17N3S — CID 920374

IUPAC2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione
SMILESCN1NC2(CCCCCC2)NC1=S
InChIInChI=1S/C9H17N3S/c1-12-8(13)10-9(11-12)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H,10,13)
InChIKeyMNWOZFQMBRRSOV-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.36
Rot. Bonds

About 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione

2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione (PubChem CID 920374) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione.

Molecular Properties

Compound Name2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione
PubChem CID920374
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione
SMILESCN1NC2(CCCCCC2)NC1=S
InChIInChI=1S/C9H17N3S/c1-12-8(13)10-9(11-12)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H,10,13)
InChIKeyMNWOZFQMBRRSOV-UHFFFAOYSA-N
XLogP1.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.36
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-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
The IUPAC name of 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione (CID 920374) is 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione.
What is the SMILES notation for 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
The canonical SMILES for 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione is CN1NC2(CCCCCC2)NC1=S.
What is the InChIKey of 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
The InChIKey is MNWOZFQMBRRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-12-8(13)10-9(11-12)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H,10,13).
What are the key properties of 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione?
2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione has a molecular weight of 199.32 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,4-triazaspiro[4.6]undecane-3-thione is sourced from PubChem (CID 920374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).