N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline

C20H23N3S — CID 14052179

IUPACN,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline
SMILESCCN(CC)c1ccccc1CSc1nc2ccccc2nc1C
InChIInChI=1S/C20H23N3S/c1-4-23(5-2)19-13-9-6-10-16(19)14-24-20-15(3)21-17-11-7-8-12-18(17)22-20/h6-13H,4-5,14H2,1-3H3
InChIKeyYNPSPQWWGDMSIA-UHFFFAOYSA-N
MW337.49 g/mol
LogP5.08
Rot. Bonds6

About N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline

N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline (PubChem CID 14052179) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline
PubChem CID14052179
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline
SMILESCCN(CC)c1ccccc1CSc1nc2ccccc2nc1C
InChIInChI=1S/C20H23N3S/c1-4-23(5-2)19-13-9-6-10-16(19)14-24-20-15(3)21-17-11-7-8-12-18(17)22-20/h6-13H,4-5,14H2,1-3H3
InChIKeyYNPSPQWWGDMSIA-UHFFFAOYSA-N
XLogP5.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
2-(Phenylthio)quinoline
CID 89621
2-(Benzylsulfonyl)quinoxaline
CID 3585815
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
1-(4-Methyl-1-piperidinyl)-2-[(3-methyl-2-quinoxalinyl)thio]ethanone
CID 935829
2-[(4-Methylphenyl)sulfanyl]quinoxaline
CID 3393241
Quinolinium, 1-ethyl-2-(ethylthio)-, iodide (1:1)
CID 2827528
2-(2-Dimethylaminoethylthio)-3-isopropylquinoline hydrochloride
CID 3028230
(R)-4-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-phenylthiazole
CID 11718272
2-(2-Methylaminoethylthio)-3-phenylquinoline hydrochloride
CID 13200208
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline?
The IUPAC name of N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline (CID 14052179) is N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline is CCN(CC)c1ccccc1CSc1nc2ccccc2nc1C.
What is the InChIKey of N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline?
The InChIKey is YNPSPQWWGDMSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-4-23(5-2)19-13-9-6-10-16(19)14-24-20-15(3)21-17-11-7-8-12-18(17)22-20/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline?
N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline has a molecular weight of 337.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(3-methylquinoxalin-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 14052179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).