1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione

C20H20N2S4 — CID 54427721

IUPAC1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione
SMILESCN1C(=S)CCc2cc(SSc3ccc4c(c3)CCC(=S)N4C)ccc21
InChIInChI=1S/C20H20N2S4/c1-21-17-7-5-15(11-13(17)3-9-19(21)23)25-26-16-6-8-18-14(12-16)4-10-20(24)22(18)2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyWFHMOUCCBAOQPV-UHFFFAOYSA-N
MW416.66 g/mol
LogP5.91
Rot. Bonds3

About 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione

1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione (PubChem CID 54427721) has the molecular formula C20H20N2S4 and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione.

Molecular Properties

Compound Name1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione
PubChem CID54427721
Molecular FormulaC20H20N2S4
Molecular Weight416.66 g/mol
Exact Mass416.05
IUPAC Name1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione
SMILESCN1C(=S)CCc2cc(SSc3ccc4c(c3)CCC(=S)N4C)ccc21
InChIInChI=1S/C20H20N2S4/c1-21-17-7-5-15(11-13(17)3-9-19(21)23)25-26-16-6-8-18-14(12-16)4-10-20(24)22(18)2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyWFHMOUCCBAOQPV-UHFFFAOYSA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione?
The IUPAC name of 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione (CID 54427721) is 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione.
What is the SMILES notation for 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione?
The canonical SMILES for 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione is CN1C(=S)CCc2cc(SSc3ccc4c(c3)CCC(=S)N4C)ccc21.
What is the InChIKey of 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione?
The InChIKey is WFHMOUCCBAOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S4/c1-21-17-7-5-15(11-13(17)3-9-19(21)23)25-26-16-6-8-18-14(12-16)4-10-20(24)22(18)2/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione?
1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione has a molecular weight of 416.66 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione is sourced from PubChem (CID 54427721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).