8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

C17H24ClN3S — CID 703064

IUPAC8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C17H24ClN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22)
InChIKeyIKDKOKKETBHSNN-UHFFFAOYSA-N
MW337.92 g/mol
LogP4.47
Rot. Bonds1

About 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 703064) has the molecular formula C17H24ClN3S and a molecular weight of 337.92 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID703064
Molecular FormulaC17H24ClN3S
Molecular Weight337.92 g/mol
Exact Mass337.14
IUPAC Name8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C17H24ClN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22)
InChIKeyIKDKOKKETBHSNN-UHFFFAOYSA-N
XLogP4.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
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-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 703064) is 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is CC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2.
What is the InChIKey of 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is IKDKOKKETBHSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22).
What are the key properties of 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 337.92 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 703064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).