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

C17H16N4O2S — CID 2300498

IUPAC5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C17H16N4O2S/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24)
InChIKeySAZFAAWUKLWTJX-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.46
Rot. Bonds3

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

5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2300498) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2300498
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C17H16N4O2S/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24)
InChIKeySAZFAAWUKLWTJX-UHFFFAOYSA-N
XLogP1.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.46
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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Related Compounds

3-[4-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2332919
Antitrypanosomal agent 2
CID 2356937
5-[[3-Phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 162659095
5-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2300539
5-[(1-Benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 162672281
5-[(1,3-Diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1049190
5-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1350867
Methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate
CID 2332928
5-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 42588774
5-[[1-(4-Fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90906030
(5E)-5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140488379
5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1496693

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2300498) is 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SAZFAAWUKLWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10-13(8-14-15(22)18-17(24)19-16(14)23)11(2)21(20-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,18,19,22,23,24).
What are the key properties of 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 340.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2300498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).