5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H16N4O2S — CID 712263

IUPAC5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H16N4O2S/c1-20(2)11-5-7-12(8-6-11)21-9-3-4-13(21)10-14-15(22)18-17(24)19-16(14)23/h3-10H,1-2H3,(H2,18,19,22,23,24)
InChIKeyILMKKTCYRKYJDK-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.46
Rot. Bonds3

About 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 712263) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID712263
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H16N4O2S/c1-20(2)11-5-7-12(8-6-11)21-9-3-4-13(21)10-14-15(22)18-17(24)19-16(14)23/h3-10H,1-2H3,(H2,18,19,22,23,24)
InChIKeyILMKKTCYRKYJDK-UHFFFAOYSA-N
XLogP1.46
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', '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-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 712263) is 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ILMKKTCYRKYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-20(2)11-5-7-12(8-6-11)21-9-3-4-13(21)10-14-15(22)18-17(24)19-16(14)23/h3-10H,1-2H3,(H2,18,19,22,23,24).
What are the key properties of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 340.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 712263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).