[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium

C18H25N4O2S+ — CID 123379738

IUPAC[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium
SMILESCC=S(=O)(NC)c1ccc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)cc1
InChIInChI=1S/C18H24N4O2S/c1-6-25(24,19-3)15-9-7-14(8-10-15)21-17(22(4)5)16-13(2)11-12-20-18(16)23/h6-12H,1-5H3,(H2,19,20,21,23,24)/p+1
InChIKeyUQKRUTIPJLZFCX-UHFFFAOYSA-O
MW361.49 g/mol
LogP1.41
Rot. Bonds4

About [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium

[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium (PubChem CID 123379738) has the molecular formula C18H25N4O2S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium
PubChem CID123379738
Molecular FormulaC18H25N4O2S+
Molecular Weight361.49 g/mol
Exact Mass361.17
IUPAC Name[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium
SMILESCC=S(=O)(NC)c1ccc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)cc1
InChIInChI=1S/C18H24N4O2S/c1-6-25(24,19-3)15-9-7-14(8-10-15)21-17(22(4)5)16-13(2)11-12-20-18(16)23/h6-12H,1-5H3,(H2,19,20,21,23,24)/p+1
InChIKeyUQKRUTIPJLZFCX-UHFFFAOYSA-O
XLogP1.41
TPSA77.00 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium?
The IUPAC name of [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium (CID 123379738) is [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium.
What is the SMILES notation for [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium?
The canonical SMILES for [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium is CC=S(=O)(NC)c1ccc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)cc1.
What is the InChIKey of [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium?
The InChIKey is UQKRUTIPJLZFCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O2S/c1-6-25(24,19-3)15-9-7-14(8-10-15)21-17(22(4)5)16-13(2)11-12-20-18(16)23/h6-12H,1-5H3,(H2,19,20,21,23,24)/p+1.
What are the key properties of [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium?
[[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium has a molecular weight of 361.49 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[ethylidene-(methylamino)-oxo-λ6-sulfanyl]anilino]-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]-dimethylazanium is sourced from PubChem (CID 123379738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).