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

C21H26N4S — CID 6483677

IUPAC8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCc1ccc(C2CC3(CC(c4ccc(C)cc4)N2C)NNC(=S)N3)cc1
InChIInChI=1S/C21H26N4S/c1-14-4-8-16(9-5-14)18-12-21(22-20(26)23-24-21)13-19(25(18)3)17-10-6-15(2)7-11-17/h4-11,18-19,24H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyYDUWZOGRKYTHFM-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.49
Rot. Bonds2

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

8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (PubChem CID 6483677) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
PubChem CID6483677
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCc1ccc(C2CC3(CC(c4ccc(C)cc4)N2C)NNC(=S)N3)cc1
InChIInChI=1S/C21H26N4S/c1-14-4-8-16(9-5-14)18-12-21(22-20(26)23-24-21)13-19(25(18)3)17-10-6-15(2)7-11-17/h4-11,18-19,24H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyYDUWZOGRKYTHFM-UHFFFAOYSA-N
XLogP3.49
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (CID 6483677) is 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is Cc1ccc(C2CC3(CC(c4ccc(C)cc4)N2C)NNC(=S)N3)cc1.
What is the InChIKey of 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The InChIKey is YDUWZOGRKYTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-14-4-8-16(9-5-14)18-12-21(22-20(26)23-24-21)13-19(25(18)3)17-10-6-15(2)7-11-17/h4-11,18-19,24H,12-13H2,1-3H3,(H2,22,23,26).
What are the key properties of 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione has a molecular weight of 366.53 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7,9-bis(4-methylphenyl)-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 6483677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).