2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C21H25N3S — CID 1086292

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1
InChIInChI=1S/C21H25N3S/c1-21(2,3)18-7-5-15(6-8-18)14-25-20-16(12-22)11-17-13-24(4)10-9-19(17)23-20/h5-8,11H,9-10,13-14H2,1-4H3
InChIKeyQUSBGZALSYYJMB-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.53
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 1086292) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID1086292
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1
InChIInChI=1S/C21H25N3S/c1-21(2,3)18-7-5-15(6-8-18)14-25-20-16(12-22)11-17-13-24(4)10-9-19(17)23-20/h5-8,11H,9-10,13-14H2,1-4H3
InChIKeyQUSBGZALSYYJMB-UHFFFAOYSA-N
XLogP4.53
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl({2-[(6-phenylpyridin-2-yl)sulfanyl]ethyl})amine
CID 9881600
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1201888
2-(4-Cyano-1-p-tolyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetamide
CID 929998
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256
4,6-Dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 725545
2-[(Cyanomethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 646581
2-(Pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 648350
2-(Benzylsulfanyl)-6,6-dimethyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 851112
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 912304
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 1086292) is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is QUSBGZALSYYJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-21(2,3)18-7-5-15(6-8-18)14-25-20-16(12-22)11-17-13-24(4)10-9-19(17)23-20/h5-8,11H,9-10,13-14H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 351.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 1086292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).