8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

C18H27N3S — CID 703114

IUPAC8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C18H27N3S/c1-4-17(2,3)14-10-12-18(13-11-14)19-16(22)21(20-18)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H,19,22)
InChIKeyGFWVAGCRUPZPOC-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.21
Rot. Bonds3

About 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 703114) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID703114
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C18H27N3S/c1-4-17(2,3)14-10-12-18(13-11-14)19-16(22)21(20-18)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H,19,22)
InChIKeyGFWVAGCRUPZPOC-UHFFFAOYSA-N
XLogP4.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.21
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-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 703114) is 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is CCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2.
What is the InChIKey of 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is GFWVAGCRUPZPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-4-17(2,3)14-10-12-18(13-11-14)19-16(22)21(20-18)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H,19,22).
What are the key properties of 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 317.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 703114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).