2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol

C20H22N2S2 — CID 143532644

IUPAC2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol
SMILESCNc1ccccc1SCC=C1C=CN(CCS)c2ccccc21
InChIInChI=1S/C20H22N2S2/c1-21-18-7-3-5-9-20(18)24-15-11-16-10-12-22(13-14-23)19-8-4-2-6-17(16)19/h2-12,21,23H,13-15H2,1H3
InChIKeyLIKNSIGVYYKYIK-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol

2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol (PubChem CID 143532644) has the molecular formula C20H22N2S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol
PubChem CID143532644
Molecular FormulaC20H22N2S2
Molecular Weight354.54 g/mol
Exact Mass354.12
IUPAC Name2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol
SMILESCNc1ccccc1SCC=C1C=CN(CCS)c2ccccc21
InChIInChI=1S/C20H22N2S2/c1-21-18-7-3-5-9-20(18)24-15-11-16-10-12-22(13-14-23)19-8-4-2-6-17(16)19/h2-12,21,23H,13-15H2,1H3
InChIKeyLIKNSIGVYYKYIK-UHFFFAOYSA-N
XLogP5.17
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol?
The IUPAC name of 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol (CID 143532644) is 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol is CNc1ccccc1SCC=C1C=CN(CCS)c2ccccc21.
What is the InChIKey of 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol?
The InChIKey is LIKNSIGVYYKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S2/c1-21-18-7-3-5-9-20(18)24-15-11-16-10-12-22(13-14-23)19-8-4-2-6-17(16)19/h2-12,21,23H,13-15H2,1H3.
What are the key properties of 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol?
2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol has a molecular weight of 354.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(methylamino)phenyl]sulfanylethylidene]quinolin-1-yl]ethanethiol is sourced from PubChem (CID 143532644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).