5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H15FN4O2S — CID 90906030

IUPAC5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cnn(-c3ccc(F)cc3)c2C)C(=O)NC1=S
InChIInChI=1S/C18H15FN4O2S/c1-3-8-22-17(25)15(16(24)21-18(22)26)9-12-10-20-23(11(12)2)14-6-4-13(19)5-7-14/h3-7,9-10H,1,8H2,2H3,(H,21,24,26)
InChIKeyMGDWYWZZZXHNDZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.13
Rot. Bonds4

About 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90906030) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90906030
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cnn(-c3ccc(F)cc3)c2C)C(=O)NC1=S
InChIInChI=1S/C18H15FN4O2S/c1-3-8-22-17(25)15(16(24)21-18(22)26)9-12-10-20-23(11(12)2)14-6-4-13(19)5-7-14/h3-7,9-10H,1,8H2,2H3,(H,21,24,26)
InChIKeyMGDWYWZZZXHNDZ-UHFFFAOYSA-N
XLogP2.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.13
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': 'isolated_alkene', '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-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90906030) is 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cnn(-c3ccc(F)cc3)c2C)C(=O)NC1=S.
What is the InChIKey of 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MGDWYWZZZXHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-3-8-22-17(25)15(16(24)21-18(22)26)9-12-10-20-23(11(12)2)14-6-4-13(19)5-7-14/h3-7,9-10H,1,8H2,2H3,(H,21,24,26).
What are the key properties of 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 370.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90906030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).