9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione

C7H15N5S — CID 53215298

IUPAC9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione
SMILESCN1CCC2(CC1)NNC(=S)NN2
InChIInChI=1S/C7H15N5S/c1-12-4-2-7(3-5-12)10-8-6(13)9-11-7/h10-11H,2-5H2,1H3,(H2,8,9,13)
InChIKeyKFRKBNSPBMHVNB-UHFFFAOYSA-N
MW201.30 g/mol
LogP-1.10
Rot. Bonds

About 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione

9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione (PubChem CID 53215298) has the molecular formula C7H15N5S and a molecular weight of 201.30 g/mol. Its IUPAC name is 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione.

Molecular Properties

Compound Name9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione
PubChem CID53215298
Molecular FormulaC7H15N5S
Molecular Weight201.30 g/mol
Exact Mass201.10
IUPAC Name9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione
SMILESCN1CCC2(CC1)NNC(=S)NN2
InChIInChI=1S/C7H15N5S/c1-12-4-2-7(3-5-12)10-8-6(13)9-11-7/h10-11H,2-5H2,1H3,(H2,8,9,13)
InChIKeyKFRKBNSPBMHVNB-UHFFFAOYSA-N
XLogP-1.10
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_F(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione?
The IUPAC name of 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione (CID 53215298) is 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione.
What is the SMILES notation for 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione?
The canonical SMILES for 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione is CN1CCC2(CC1)NNC(=S)NN2.
What is the InChIKey of 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione?
The InChIKey is KFRKBNSPBMHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5S/c1-12-4-2-7(3-5-12)10-8-6(13)9-11-7/h10-11H,2-5H2,1H3,(H2,8,9,13).
What are the key properties of 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione?
9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione has a molecular weight of 201.30 g/mol, XLogP of -1.10, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1,2,4,5,9-pentazaspiro[5.5]undecane-3-thione is sourced from PubChem (CID 53215298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).