methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate

C25H21N2S2+ — CID 3778945

IUPACmethyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate
SMILESCSC(=S)N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C25H20N2S2/c1-29-25(28)26-27-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(27)21-15-9-4-10-16-21/h2-18H,1H3/p+1
InChIKeyGEDGQXUNUWCELG-UHFFFAOYSA-O
MW413.59 g/mol
LogP6.17
Rot. Bonds4

About methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate

methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate (PubChem CID 3778945) has the molecular formula C25H21N2S2+ and a molecular weight of 413.59 g/mol. Its IUPAC name is methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate
PubChem CID3778945
Molecular FormulaC25H21N2S2+
Molecular Weight413.59 g/mol
Exact Mass413.11
IUPAC Namemethyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate
SMILESCSC(=S)N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C25H20N2S2/c1-29-25(28)26-27-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(27)21-15-9-4-10-16-21/h2-18H,1H3/p+1
InChIKeyGEDGQXUNUWCELG-UHFFFAOYSA-O
XLogP6.17
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate?
The IUPAC name of methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate (CID 3778945) is methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate.
What is the SMILES notation for methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate?
The canonical SMILES for methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate is CSC(=S)N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate?
The InChIKey is GEDGQXUNUWCELG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N2S2/c1-29-25(28)26-27-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(27)21-15-9-4-10-16-21/h2-18H,1H3/p+1.
What are the key properties of methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate?
methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate has a molecular weight of 413.59 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamodithioate is sourced from PubChem (CID 3778945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).