[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile

C17H22N2S — CID 71594250

IUPAC[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile
SMILESCCCCc1c(C)nc2ccccc2c1S(C)(C)C#N
InChIInChI=1S/C17H22N2S/c1-5-6-9-14-13(2)19-16-11-8-7-10-15(16)17(14)20(3,4)12-18/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyHZPIAWBMOFRHIR-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.79
Rot. Bonds4

About [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile

[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile (PubChem CID 71594250) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile.

Molecular Properties

Compound Name[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile
PubChem CID71594250
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile
SMILESCCCCc1c(C)nc2ccccc2c1S(C)(C)C#N
InChIInChI=1S/C17H22N2S/c1-5-6-9-14-13(2)19-16-11-8-7-10-15(16)17(14)20(3,4)12-18/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyHZPIAWBMOFRHIR-UHFFFAOYSA-N
XLogP4.79
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-butylacridine
CID 606127
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
CID 71594223
4-butyl-3-methylquinoline
CID 153439340
9,10-dibutylanthracene
CID 605822
4-butyl-3-fluoro-2-iodoquinoline
CID 11348043
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
CID 178024760
3,4-dibutyl-1-methylisoquinoline
CID 71619287
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
3-hex-1-enyl-2,4-dimethylquinoline
CID 70124767
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
3-butyl-2,4-dimethylquinolin-8-amine
CID 134910619
4-butyl-2-(cyclohexen-1-yl)-3-fluoroquinoline
CID 11243070

Frequently Asked Questions

What is the IUPAC name of [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile?
The IUPAC name of [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile (CID 71594250) is [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile.
What is the SMILES notation for [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile?
The canonical SMILES for [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile is CCCCc1c(C)nc2ccccc2c1S(C)(C)C#N.
What is the InChIKey of [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile?
The InChIKey is HZPIAWBMOFRHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-5-6-9-14-13(2)19-16-11-8-7-10-15(16)17(14)20(3,4)12-18/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile?
[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile has a molecular weight of 286.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile is sourced from PubChem (CID 71594250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).