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

C17H14N4O2S — CID 1330204

IUPAC5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cnn(-c3ccccc3)c2)C(=O)NC1=S
InChIInChI=1S/C17H14N4O2S/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24)
InChIKeyYLFZOGVGAXHAPV-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.68
Rot. Bonds4

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

5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1330204) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1330204
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cnn(-c3ccccc3)c2)C(=O)NC1=S
InChIInChI=1S/C17H14N4O2S/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24)
InChIKeyYLFZOGVGAXHAPV-UHFFFAOYSA-N
XLogP1.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.68
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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Related Compounds

5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 884942
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383
(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177474
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
CID 880658
2-[2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl]phenyl]acetic acid
CID 91391413
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91290463
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1330204) is 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cnn(-c3ccccc3)c2)C(=O)NC1=S.
What is the InChIKey of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YLFZOGVGAXHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24).
What are the key properties of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1330204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).