3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide

C15H20N2S — CID 55117593

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CC2CCC1C2
InChIInChI=1S/C15H20N2S/c16-15(18)9-14(12-4-2-1-3-5-12)17-10-11-6-7-13(17)8-11/h1-5,11,13-14H,6-10H2,(H2,16,18)
InChIKeyLPUUBRUBHNVNNK-UHFFFAOYSA-N
MW260.41 g/mol
LogP2.89
Rot. Bonds4

About 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide

3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide (PubChem CID 55117593) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide
PubChem CID55117593
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CC2CCC1C2
InChIInChI=1S/C15H20N2S/c16-15(18)9-14(12-4-2-1-3-5-12)17-10-11-6-7-13(17)8-11/h1-5,11,13-14H,6-10H2,(H2,16,18)
InChIKeyLPUUBRUBHNVNNK-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide (CID 55117593) is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)N1CC2CCC1C2.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide?
The InChIKey is LPUUBRUBHNVNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c16-15(18)9-14(12-4-2-1-3-5-12)17-10-11-6-7-13(17)8-11/h1-5,11,13-14H,6-10H2,(H2,16,18).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide?
3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide has a molecular weight of 260.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 55117593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).