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

C14H19N3S — CID 802513

IUPAC8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-7-9-14(10-8-11)15-13(18)17(16-14)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,15,18)
InChIKeyDVZJMOAGWCDCSM-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.79
Rot. Bonds1

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

8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 802513) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID802513
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-7-9-14(10-8-11)15-13(18)17(16-14)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,15,18)
InChIKeyDVZJMOAGWCDCSM-UHFFFAOYSA-N
XLogP2.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 802513) is 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2.
What is the InChIKey of 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is DVZJMOAGWCDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-7-9-14(10-8-11)15-13(18)17(16-14)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,15,18).
What are the key properties of 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 802513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).