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

C17H21N3O2S — CID 740007

IUPAC5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN(CCC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-3-9-20(10-4-2)13-7-5-12(6-8-13)11-14-15(21)18-17(23)19-16(14)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyLSAZZOLMIJDNNV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.23
Rot. Bonds6

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

5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 740007) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID740007
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN(CCC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-3-9-20(10-4-2)13-7-5-12(6-8-13)11-14-15(21)18-17(23)19-16(14)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyLSAZZOLMIJDNNV-UHFFFAOYSA-N
XLogP2.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 740007) is 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN(CCC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LSAZZOLMIJDNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-9-20(10-4-2)13-7-5-12(6-8-13)11-14-15(21)18-17(23)19-16(14)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,21,22,23).
What are the key properties of 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 331.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dipropylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 740007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).