5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H18N4O2S — CID 3779663

IUPAC5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-11-9-13(12(2)22(11)14-5-7-19-8-6-14)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3
InChIKeyXCEWNDQUGDHZOM-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.09
Rot. Bonds2

About 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3779663) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3779663
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-11-9-13(12(2)22(11)14-5-7-19-8-6-14)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3
InChIKeyXCEWNDQUGDHZOM-UHFFFAOYSA-N
XLogP2.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3779663) is 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XCEWNDQUGDHZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-9-13(12(2)22(11)14-5-7-19-8-6-14)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3.
What are the key properties of 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 354.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3779663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).