5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione

C14H14N2O4S — CID 162393563

IUPAC5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C(S)C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-20-9-5-2-8(3-6-9)4-7-10(21)11-12(17)15-14(19)16-13(11)18/h2-7,10-11,21H,1H3,(H2,15,16,17,18,19)/b7-4+
InChIKeyRJCQSXJQMWQRIY-QPJJXVBHSA-N
MW306.34 g/mol
LogP0.99
Rot. Bonds4

About 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione (PubChem CID 162393563) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione
PubChem CID162393563
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C(S)C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-20-9-5-2-8(3-6-9)4-7-10(21)11-12(17)15-14(19)16-13(11)18/h2-7,10-11,21H,1H3,(H2,15,16,17,18,19)/b7-4+
InChIKeyRJCQSXJQMWQRIY-QPJJXVBHSA-N
XLogP0.99
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,3-diazinane-2,4,6-trione
CID 70679340
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 21231607
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
5-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 177382050
(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
CID 102199471
1-methoxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]but-1-enyl]benzene
CID 14939551
1-methoxy-4-prop-1-enylbenzene
CID 67322568
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-methoxy-4-[(3S)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]benzene
CID 162984597

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione (CID 162393563) is 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione is COc1ccc(/C=C/C(S)C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RJCQSXJQMWQRIY-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-20-9-5-2-8(3-6-9)4-7-10(21)11-12(17)15-14(19)16-13(11)18/h2-7,10-11,21H,1H3,(H2,15,16,17,18,19)/b7-4+.
What are the key properties of 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 306.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162393563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).