2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide

C15H26N2OS — CID 81096894

IUPAC2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCC3(O)CCCCC3C2)CC1
InChIInChI=1S/C15H26N2OS/c16-13(19)9-14(5-6-14)11-17-8-7-15(18)4-2-1-3-12(15)10-17/h12,18H,1-11H2,(H2,16,19)
InChIKeyQGTBNXIBEUZNHK-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 81096894) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID81096894
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CCC3(O)CCCCC3C2)CC1
InChIInChI=1S/C15H26N2OS/c16-13(19)9-14(5-6-14)11-17-8-7-15(18)4-2-1-3-12(15)10-17/h12,18H,1-11H2,(H2,16,19)
InChIKeyQGTBNXIBEUZNHK-UHFFFAOYSA-N
XLogP2.07
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.07
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 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide (CID 81096894) is 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(CN2CCC3(O)CCCCC3C2)CC1.
What is the InChIKey of 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is QGTBNXIBEUZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c16-13(19)9-14(5-6-14)11-17-8-7-15(18)4-2-1-3-12(15)10-17/h12,18H,1-11H2,(H2,16,19).
What are the key properties of 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 282.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 81096894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).