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

C17H21N3O2S — CID 630310

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H21N3O2S/c1-5-19-15(21)14(16(22)20(6-2)17(19)23)11-12-7-9-13(10-8-12)18(3)4/h7-11H,5-6H2,1-4H3
InChIKeyWSARKVPGXLRBJI-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.13
Rot. Bonds4

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

5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 630310) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID630310
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H21N3O2S/c1-5-19-15(21)14(16(22)20(6-2)17(19)23)11-12-7-9-13(10-8-12)18(3)4/h7-11H,5-6H2,1-4H3
InChIKeyWSARKVPGXLRBJI-UHFFFAOYSA-N
XLogP2.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 630310) is 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WSARKVPGXLRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-19-15(21)14(16(22)20(6-2)17(19)23)11-12-7-9-13(10-8-12)18(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 331.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).