(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H17N3O3S — CID 900249

IUPAC(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)o1
InChIInChI=1S/C14H17N3O3S/c1-4-17(5-2)11-7-6-9(20-11)8-10-12(18)15-14(21)16(3)13(10)19/h6-8H,4-5H2,1-3H3,(H,15,18,21)/b10-8+
InChIKeySCBRRCUPHCIRBK-CSKARUKUSA-N
MW307.38 g/mol
LogP1.38
Rot. Bonds4

About (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 900249) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID900249
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)o1
InChIInChI=1S/C14H17N3O3S/c1-4-17(5-2)11-7-6-9(20-11)8-10-12(18)15-14(21)16(3)13(10)19/h6-8H,4-5H2,1-3H3,(H,15,18,21)/b10-8+
InChIKeySCBRRCUPHCIRBK-CSKARUKUSA-N
XLogP1.38
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
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'}

Analyze (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 900249) is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SCBRRCUPHCIRBK-CSKARUKUSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-17(5-2)11-7-6-9(20-11)8-10-12(18)15-14(21)16(3)13(10)19/h6-8H,4-5H2,1-3H3,(H,15,18,21)/b10-8+.
What are the key properties of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 307.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 900249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).