methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium

C18H16N2O6S4+2 — CID 72639365

IUPACmethanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium
SMILESC=[N+](C=S)c1ccc(C=Cc2ccc([N+](=C)C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H14N2O6S4/c1-19(11-27)15-7-5-13(17(9-15)29(21,22)23)3-4-14-6-8-16(20(2)12-28)10-18(14)30(24,25)26/h3-12H,1-2H2/p+2
InChIKeyJUGRXIOSKMSXFE-UHFFFAOYSA-P
MW484.60 g/mol
LogP2.95
Rot. Bonds8

About methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium

methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium (PubChem CID 72639365) has the molecular formula C18H16N2O6S4+2 and a molecular weight of 484.60 g/mol. Its IUPAC name is methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium.

Molecular Properties

Compound Namemethanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium
PubChem CID72639365
Molecular FormulaC18H16N2O6S4+2
Molecular Weight484.60 g/mol
Exact Mass483.99
IUPAC Namemethanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium
SMILESC=[N+](C=S)c1ccc(C=Cc2ccc([N+](=C)C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H14N2O6S4/c1-19(11-27)15-7-5-13(17(9-15)29(21,22)23)3-4-14-6-8-16(20(2)12-28)10-18(14)30(24,25)26/h3-12H,1-2H2/p+2
InChIKeyJUGRXIOSKMSXFE-UHFFFAOYSA-P
XLogP2.95
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium?
The IUPAC name of methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium (CID 72639365) is methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium.
What is the SMILES notation for methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium?
The canonical SMILES for methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium is C=[N+](C=S)c1ccc(C=Cc2ccc([N+](=C)C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium?
The InChIKey is JUGRXIOSKMSXFE-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H14N2O6S4/c1-19(11-27)15-7-5-13(17(9-15)29(21,22)23)3-4-14-6-8-16(20(2)12-28)10-18(14)30(24,25)26/h3-12H,1-2H2/p+2.
What are the key properties of methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium?
methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium has a molecular weight of 484.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl-[4-[2-[4-[methanethioyl(methylidene)azaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-methylideneazanium is sourced from PubChem (CID 72639365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).