6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one

C16H22N2OS — CID 83239589

IUPAC6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCC(C)N1C(=O)C2(CC2)NC1c1ccc(SC)cc1
InChIInChI=1S/C16H22N2OS/c1-4-11(2)18-14(17-16(9-10-16)15(18)19)12-5-7-13(20-3)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyUGCYOVINMMFYTL-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.17
Rot. Bonds4

About 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one

6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83239589) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83239589
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCC(C)N1C(=O)C2(CC2)NC1c1ccc(SC)cc1
InChIInChI=1S/C16H22N2OS/c1-4-11(2)18-14(17-16(9-10-16)15(18)19)12-5-7-13(20-3)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyUGCYOVINMMFYTL-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-butan-2-yl-5-(4-propan-2-ylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83225055
6-butan-2-yl-5-(5-methylthiophen-2-yl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83238940
6-(1-cyclopropylpropan-2-yl)-5-(4-fluorophenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83263864
3-butan-2-yl-5-ethyl-2-(4-methylsulfanylphenyl)imidazolidin-4-one
CID 83238950
6-(1-ethoxypropan-2-yl)-5-(4-methylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83248467
6-cyclobutyl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83250307
3-butan-2-yl-2-thiophen-3-yl-1,3-diazaspiro[4.4]nonan-4-one
CID 83239233
5-(4-fluorophenyl)-6-(4-methoxybutan-2-yl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83268053
3-butan-2-yl-2-(2-fluorophenyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83225076
3-cyclopropyl-2-(4-methylsulfanylphenyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83244929
3-pentan-3-yl-2-phenyl-1,3-diazaspiro[4.4]nonan-4-one
CID 83246182
5-ethyl-3,5-dimethyl-2-(4-methylsulfanylphenyl)imidazolidin-4-one
CID 83261202

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83239589) is 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one is CCC(C)N1C(=O)C2(CC2)NC1c1ccc(SC)cc1.
What is the InChIKey of 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is UGCYOVINMMFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-11(2)18-14(17-16(9-10-16)15(18)19)12-5-7-13(20-3)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3.
What are the key properties of 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 290.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-5-(4-methylsulfanylphenyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83239589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).