2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide

C15H23N3O2S — CID 63627700

IUPAC2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(N2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C15H23N3O2S/c16-13(21)9-17-7-5-10(6-8-17)18-14(19)11-3-1-2-4-12(11)15(18)20/h10-12H,1-9H2,(H2,16,21)
InChIKeyTURAEJWOIKKKSE-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.91
Rot. Bonds3

About 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide

2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide (PubChem CID 63627700) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide
PubChem CID63627700
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(N2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C15H23N3O2S/c16-13(21)9-17-7-5-10(6-8-17)18-14(19)11-3-1-2-4-12(11)15(18)20/h10-12H,1-9H2,(H2,16,21)
InChIKeyTURAEJWOIKKKSE-UHFFFAOYSA-N
XLogP0.91
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide (CID 63627700) is 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide is NC(=S)CN1CCC(N2C(=O)C3CCCCC3C2=O)CC1.
What is the InChIKey of 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide?
The InChIKey is TURAEJWOIKKKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c16-13(21)9-17-7-5-10(6-8-17)18-14(19)11-3-1-2-4-12(11)15(18)20/h10-12H,1-9H2,(H2,16,21).
What are the key properties of 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide?
2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide has a molecular weight of 309.44 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide is sourced from PubChem (CID 63627700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).