(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide

C14H15N3S — CID 87798912

IUPAC(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCc2ccccc2C1
InChIInChI=1S/C14H15N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5H,6-7,9H2,1H3,(H2,16,18)/b13-10+
InChIKeyXKSQYAUUKBFGDS-JLHYYAGUSA-N
MW257.36 g/mol
LogP2.13
Rot. Bonds2

About (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide

(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide (PubChem CID 87798912) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide
PubChem CID87798912
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)N1CCc2ccccc2C1
InChIInChI=1S/C14H15N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5H,6-7,9H2,1H3,(H2,16,18)/b13-10+
InChIKeyXKSQYAUUKBFGDS-JLHYYAGUSA-N
XLogP2.13
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.13
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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Related Compounds

N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110911923
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 18709604
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylethenamine;ethane
CID 143581266
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide (CID 87798912) is (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide is C/C(=C(/C#N)C(N)=S)N1CCc2ccccc2C1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide?
The InChIKey is XKSQYAUUKBFGDS-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10(13(8-15)14(16)18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5H,6-7,9H2,1H3,(H2,16,18)/b13-10+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide?
(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide has a molecular weight of 257.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enethioamide is sourced from PubChem (CID 87798912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).