(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate

C11H12N2S — CID 1079755

IUPAC(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate
SMILESCN1CCCc2cc(SC#N)ccc21
InChIInChI=1S/C11H12N2S/c1-13-6-2-3-9-7-10(14-8-12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyOMRJGLFGRJSYQC-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.64
Rot. Bonds1

About (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate

(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate (PubChem CID 1079755) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate
PubChem CID1079755
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate
SMILESCN1CCCc2cc(SC#N)ccc21
InChIInChI=1S/C11H12N2S/c1-13-6-2-3-9-7-10(14-8-12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyOMRJGLFGRJSYQC-UHFFFAOYSA-N
XLogP2.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methylphenyl)sulfonylcarbamoyl]-3,4-dihydro-2H-quinolin-6-yl] thiocyanate
CID 2308137
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]benzonitrile
CID 62097365
1-methyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
CID 2793014
1-methyl-6-piperidin-1-yl-3,4-dihydro-2H-quinoline
CID 82538182
1-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrazole-3-carbonitrile
CID 121385730
5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyridine-3-carbonitrile
CID 121385664
ethane;1-methyl-3,4-dihydro-2H-quinoline
CID 91236662
methane;1-methyl-3,4-dihydro-2H-quinoline
CID 158932753
4-ethyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62097544
3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62072233
ethane;(NE)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]hydroxylamine
CID 144840756

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate?
The IUPAC name of (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate (CID 1079755) is (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate is CN1CCCc2cc(SC#N)ccc21.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate?
The InChIKey is OMRJGLFGRJSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-13-6-2-3-9-7-10(14-8-12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate?
(1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate has a molecular weight of 204.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-quinolin-6-yl) thiocyanate is sourced from PubChem (CID 1079755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).