6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione

C22H28N4S — CID 6480843

IUPAC6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCc1ccc(C2CC3(NNC(=S)N3)C(C)C(c3ccc(C)cc3)N2C)cc1
InChIInChI=1S/C22H28N4S/c1-14-5-9-17(10-6-14)19-13-22(23-21(27)24-25-22)16(3)20(26(19)4)18-11-7-15(2)8-12-18/h5-12,16,19-20,25H,13H2,1-4H3,(H2,23,24,27)
InChIKeyWLUFDTJVVJJERG-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.74
Rot. Bonds2

About 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione

6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (PubChem CID 6480843) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
PubChem CID6480843
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCc1ccc(C2CC3(NNC(=S)N3)C(C)C(c3ccc(C)cc3)N2C)cc1
InChIInChI=1S/C22H28N4S/c1-14-5-9-17(10-6-14)19-13-22(23-21(27)24-25-22)16(3)20(26(19)4)18-11-7-15(2)8-12-18/h5-12,16,19-20,25H,13H2,1-4H3,(H2,23,24,27)
InChIKeyWLUFDTJVVJJERG-UHFFFAOYSA-N
XLogP3.74
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[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 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The IUPAC name of 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (CID 6480843) is 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The canonical SMILES for 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is Cc1ccc(C2CC3(NNC(=S)N3)C(C)C(c3ccc(C)cc3)N2C)cc1.
What is the InChIKey of 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The InChIKey is WLUFDTJVVJJERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-14-5-9-17(10-6-14)19-13-22(23-21(27)24-25-22)16(3)20(26(19)4)18-11-7-15(2)8-12-18/h5-12,16,19-20,25H,13H2,1-4H3,(H2,23,24,27).
What are the key properties of 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione has a molecular weight of 380.56 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 6480843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).