2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione

C12H15N3S — CID 689492

IUPAC2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione
SMILESS=C1NC2(CCCC2)NN1c1ccccc1
InChIInChI=1S/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)
InChIKeyYOVKZKLGVGKTHH-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.16
Rot. Bonds1

About 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione

2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione (PubChem CID 689492) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione.

Molecular Properties

Compound Name2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione
PubChem CID689492
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione
SMILESS=C1NC2(CCCC2)NN1c1ccccc1
InChIInChI=1S/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)
InChIKeyYOVKZKLGVGKTHH-UHFFFAOYSA-N
XLogP2.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-5-mercaptotetrazole
CID 690730
Hydrazinecarbothioamide, N-phenyl-
CID 730679
bismuthiol II
CID 1810543
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451
N-(3-Fluorophenyl)hydrazinecarbothioamide
CID 2737499
N,2-Diphenylhydrazinecarbothioamide
CID 775364
N1-(3-fluorophenyl)-2-(tert-butyl)hydrazine-1-carbothioamide
CID 2731799
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
Biuret, 1-phenyl-2,4-dithio-
CID 3032513
1,1-Dimethyl-4-phenylthiosemicarbazide
CID 3034493

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione?
The IUPAC name of 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione (CID 689492) is 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione.
What is the SMILES notation for 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione?
The canonical SMILES for 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione is S=C1NC2(CCCC2)NN1c1ccccc1.
What is the InChIKey of 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione?
The InChIKey is YOVKZKLGVGKTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16).
What are the key properties of 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione?
2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione has a molecular weight of 233.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione is sourced from PubChem (CID 689492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).