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

C19H16N2O3S — CID 71452171

IUPAC(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIInChI=1S/C19H16N2O3S/c1-21-18(23)16(17(22)20-19(21)25)11-13-7-9-15(10-8-13)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,22,25)/b16-11+
InChIKeyHRVBHCYNMJPPFC-LFIBNONCSA-N
MW352.42 g/mol
LogP2.52
Rot. Bonds4

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

(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71452171) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71452171
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIInChI=1S/C19H16N2O3S/c1-21-18(23)16(17(22)20-19(21)25)11-13-7-9-15(10-8-13)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,22,25)/b16-11+
InChIKeyHRVBHCYNMJPPFC-LFIBNONCSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-ethyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71453984
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
methyl 2-[4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 4280346
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839830
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46498539

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71452171) is (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HRVBHCYNMJPPFC-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-21-18(23)16(17(22)20-19(21)25)11-13-7-9-15(10-8-13)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,22,25)/b16-11+.
What are the key properties of (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 352.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71452171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).