4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide

C17H25N3OS — CID 156731817

IUPAC4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESC=CC1=C(C=C)CN(C(=S)NCC2(O)CN3CCC2C3)CC1
InChIInChI=1S/C17H25N3OS/c1-3-13-5-8-20(9-14(13)4-2)16(22)18-11-17(21)12-19-7-6-15(17)10-19/h3-4,15,21H,1-2,5-12H2,(H,18,22)
InChIKeyKKAGFLTWIYIILD-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.30
Rot. Bonds4

About 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide

4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 156731817) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID156731817
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESC=CC1=C(C=C)CN(C(=S)NCC2(O)CN3CCC2C3)CC1
InChIInChI=1S/C17H25N3OS/c1-3-13-5-8-20(9-14(13)4-2)16(22)18-11-17(21)12-19-7-6-15(17)10-19/h3-4,15,21H,1-2,5-12H2,(H,18,22)
InChIKeyKKAGFLTWIYIILD-UHFFFAOYSA-N
XLogP1.30
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.30
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 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 156731817) is 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide is C=CC1=C(C=C)CN(C(=S)NCC2(O)CN3CCC2C3)CC1.
What is the InChIKey of 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is KKAGFLTWIYIILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-13-5-8-20(9-14(13)4-2)16(22)18-11-17(21)12-19-7-6-15(17)10-19/h3-4,15,21H,1-2,5-12H2,(H,18,22).
What are the key properties of 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide?
4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 319.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethenyl)-N-[(3-hydroxy-1-azabicyclo[2.2.1]heptan-3-yl)methyl]-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 156731817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).