2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C19H27FN4OS — CID 83273986

IUPAC2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCC(C)C1NC2(CCN(C(=S)Nc3ccccc3F)CC2)N(C)C1=O
InChIInChI=1S/C19H27FN4OS/c1-4-13(2)16-17(25)23(3)19(22-16)9-11-24(12-10-19)18(26)21-15-8-6-5-7-14(15)20/h5-8,13,16,22H,4,9-12H2,1-3H3,(H,21,26)
InChIKeyQEDSURJYXJAIJR-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.79
Rot. Bonds3

About 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 83273986) has the molecular formula C19H27FN4OS and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID83273986
Molecular FormulaC19H27FN4OS
Molecular Weight378.52 g/mol
Exact Mass378.19
IUPAC Name2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCC(C)C1NC2(CCN(C(=S)Nc3ccccc3F)CC2)N(C)C1=O
InChIInChI=1S/C19H27FN4OS/c1-4-13(2)16-17(25)23(3)19(22-16)9-11-24(12-10-19)18(26)21-15-8-6-5-7-14(15)20/h5-8,13,16,22H,4,9-12H2,1-3H3,(H,21,26)
InChIKeyQEDSURJYXJAIJR-UHFFFAOYSA-N
XLogP2.79
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.79
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 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 83273986) is 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CCC(C)C1NC2(CCN(C(=S)Nc3ccccc3F)CC2)N(C)C1=O.
What is the InChIKey of 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is QEDSURJYXJAIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4OS/c1-4-13(2)16-17(25)23(3)19(22-16)9-11-24(12-10-19)18(26)21-15-8-6-5-7-14(15)20/h5-8,13,16,22H,4,9-12H2,1-3H3,(H,21,26).
What are the key properties of 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 378.52 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 83273986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).