8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione

C26H30F3N3S — CID 6617408

IUPAC8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2
InChIInChI=1S/C26H30F3N3S/c1-17-8-5-6-11-21(17)30-22-25(14-12-18(13-15-25)24(2,3)4)32(23(33)31-22)20-10-7-9-19(16-20)26(27,28)29/h5-11,16,18H,12-15H2,1-4H3,(H,30,31,33)
InChIKeyHVUQOJHQDJKZBN-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.60
Rot. Bonds2

About 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione

8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 6617408) has the molecular formula C26H30F3N3S and a molecular weight of 473.61 g/mol. Its IUPAC name is 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID6617408
Molecular FormulaC26H30F3N3S
Molecular Weight473.61 g/mol
Exact Mass473.21
IUPAC Name8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2
InChIInChI=1S/C26H30F3N3S/c1-17-8-5-6-11-21(17)30-22-25(14-12-18(13-15-25)24(2,3)4)32(23(33)31-22)20-10-7-9-19(16-20)26(27,28)29/h5-11,16,18H,12-15H2,1-4H3,(H,30,31,33)
InChIKeyHVUQOJHQDJKZBN-UHFFFAOYSA-N
XLogP7.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione (CID 6617408) is 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione is Cc1ccccc1NC1=NC(=S)N(c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2.
What is the InChIKey of 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is HVUQOJHQDJKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3S/c1-17-8-5-6-11-21(17)30-22-25(14-12-18(13-15-25)24(2,3)4)32(23(33)31-22)20-10-7-9-19(16-20)26(27,28)29/h5-11,16,18H,12-15H2,1-4H3,(H,30,31,33).
What are the key properties of 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 473.61 g/mol, XLogP of 7.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(2-methylanilino)-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 6617408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).