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

C15H12N4O2S — CID 42588774

IUPAC5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(-c2ccccc2)cc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H12N4O2S/c1-9-10(7-12-13(20)16-15(22)17-14(12)21)8-19(18-9)11-5-3-2-4-6-11/h2-8H,1H3,(H2,16,17,20,21,22)
InChIKeyLUBQQPPYRHDMLR-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.10
Rot. Bonds2

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

5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 42588774) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID42588774
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(-c2ccccc2)cc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H12N4O2S/c1-9-10(7-12-13(20)16-15(22)17-14(12)21)8-19(18-9)11-5-3-2-4-6-11/h2-8H,1H3,(H2,16,17,20,21,22)
InChIKeyLUBQQPPYRHDMLR-UHFFFAOYSA-N
XLogP1.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 42588774) is 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1nn(-c2ccccc2)cc1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LUBQQPPYRHDMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-9-10(7-12-13(20)16-15(22)17-14(12)21)8-19(18-9)11-5-3-2-4-6-11/h2-8H,1H3,(H2,16,17,20,21,22).
What are the key properties of 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 312.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 42588774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).