3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide

C13H24N2S — CID 60915057

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCC2CCCCC2C1
InChIInChI=1S/C13H24N2S/c1-10(8-13(14)16)15-7-6-11-4-2-3-5-12(11)9-15/h10-12H,2-9H2,1H3,(H2,14,16)
InChIKeyYFWXYVDTRAFMOR-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.56
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide (PubChem CID 60915057) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide
PubChem CID60915057
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCC2CCCCC2C1
InChIInChI=1S/C13H24N2S/c1-10(8-13(14)16)15-7-6-11-4-2-3-5-12(11)9-15/h10-12H,2-9H2,1H3,(H2,14,16)
InChIKeyYFWXYVDTRAFMOR-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.56
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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide (CID 60915057) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide is CC(CC(N)=S)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide?
The InChIKey is YFWXYVDTRAFMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-10(8-13(14)16)15-7-6-11-4-2-3-5-12(11)9-15/h10-12H,2-9H2,1H3,(H2,14,16).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide has a molecular weight of 240.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide is sourced from PubChem (CID 60915057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).