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

C20H22F2N4S — CID 53260342

IUPAC7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCC1(C)C(c2ccc(F)cc2)NC(c2ccc(F)cc2)CC12NNC(=S)N2
InChIInChI=1S/C20H22F2N4S/c1-19(2)17(13-5-9-15(22)10-6-13)23-16(12-3-7-14(21)8-4-12)11-20(19)24-18(27)25-26-20/h3-10,16-17,23,26H,11H2,1-2H3,(H2,24,25,27)
InChIKeyZKKSJEMWIIIKBH-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.45
Rot. Bonds2

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

7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (PubChem CID 53260342) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
PubChem CID53260342
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
SMILESCC1(C)C(c2ccc(F)cc2)NC(c2ccc(F)cc2)CC12NNC(=S)N2
InChIInChI=1S/C20H22F2N4S/c1-19(2)17(13-5-9-15(22)10-6-13)23-16(12-3-7-14(21)8-4-12)11-20(19)24-18(27)25-26-20/h3-10,16-17,23,26H,11H2,1-2H3,(H2,24,25,27)
InChIKeyZKKSJEMWIIIKBH-UHFFFAOYSA-N
XLogP3.45
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.45
H-Bond Donors ≤ 54
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 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The IUPAC name of 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione (CID 53260342) is 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The canonical SMILES for 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is CC1(C)C(c2ccc(F)cc2)NC(c2ccc(F)cc2)CC12NNC(=S)N2.
What is the InChIKey of 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
The InChIKey is ZKKSJEMWIIIKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4S/c1-19(2)17(13-5-9-15(22)10-6-13)23-16(12-3-7-14(21)8-4-12)11-20(19)24-18(27)25-26-20/h3-10,16-17,23,26H,11H2,1-2H3,(H2,24,25,27).
What are the key properties of 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione?
7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione has a molecular weight of 388.49 g/mol, XLogP of 3.45, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(4-fluorophenyl)-6,6-dimethyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 53260342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).