3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide

C14H21N3S — CID 91573201

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H21N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h11-12H,2-7,9H2,1H3,(H2,16,18)/t11-,12+/m1/s1
InChIKeyRWZVQWHZHVZEDX-NEPJUHHUSA-N
MW263.41 g/mol
LogP2.58
Rot. Bonds2

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide (PubChem CID 91573201) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide
PubChem CID91573201
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide
SMILESCC(=C(C#N)C(N)=S)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H21N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h11-12H,2-7,9H2,1H3,(H2,16,18)/t11-,12+/m1/s1
InChIKeyRWZVQWHZHVZEDX-NEPJUHHUSA-N
XLogP2.58
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide (CID 91573201) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide is CC(=C(C#N)C(N)=S)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide?
The InChIKey is RWZVQWHZHVZEDX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h11-12H,2-7,9H2,1H3,(H2,16,18)/t11-,12+/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide has a molecular weight of 263.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-cyanobut-2-enethioamide is sourced from PubChem (CID 91573201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).