3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide

C12H22N2OS — CID 81097003

IUPAC3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C12H22N2OS/c13-11(16)4-7-14-8-6-12(15)5-2-1-3-10(12)9-14/h10,15H,1-9H2,(H2,13,16)
InChIKeyMJSXNQQZDAEMFC-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.29
Rot. Bonds3

About 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide

3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide (PubChem CID 81097003) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
PubChem CID81097003
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C12H22N2OS/c13-11(16)4-7-14-8-6-12(15)5-2-1-3-10(12)9-14/h10,15H,1-9H2,(H2,13,16)
InChIKeyMJSXNQQZDAEMFC-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.29
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 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide?
The IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide (CID 81097003) is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide.
What is the SMILES notation for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide?
The canonical SMILES for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide is NC(=S)CCN1CCC2(O)CCCCC2C1.
What is the InChIKey of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide?
The InChIKey is MJSXNQQZDAEMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c13-11(16)4-7-14-8-6-12(15)5-2-1-3-10(12)9-14/h10,15H,1-9H2,(H2,13,16).
What are the key properties of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide?
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide has a molecular weight of 242.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide is sourced from PubChem (CID 81097003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).