4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C15H28N4OS — CID 42679192

IUPAC4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21)
InChIKeyXLSNUHSJSUFONS-UHFFFAOYSA-N
MW312.48 g/mol
LogP1.15
Rot. Bonds3

About 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 42679192) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID42679192
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21)
InChIKeyXLSNUHSJSUFONS-UHFFFAOYSA-N
XLogP1.15
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 42679192) is 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2.
What is the InChIKey of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is XLSNUHSJSUFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21).
What are the key properties of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 312.48 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 42679192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).