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

C13H12N4O4S — CID 2839791

IUPAC5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4S/c1-16(2)9-4-3-7(6-10(9)17(20)21)5-8-11(18)14-13(22)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,22)
InChIKeyRPXAGJLSHZTZAL-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.58
Rot. Bonds3

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

5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2839791) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2839791
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4S/c1-16(2)9-4-3-7(6-10(9)17(20)21)5-8-11(18)14-13(22)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,22)
InChIKeyRPXAGJLSHZTZAL-UHFFFAOYSA-N
XLogP0.58
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2839791) is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RPXAGJLSHZTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-16(2)9-4-3-7(6-10(9)17(20)21)5-8-11(18)14-13(22)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,22).
What are the key properties of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 320.33 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2839791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).