5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C18H20N2O4S — CID 10784751

IUPAC5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCS/C(=C\C=C1C(=O)NC(=O)NC1=O)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-4-11-25-15(12-5-7-13(24-2)8-6-12)10-9-14-16(21)19-18(23)20-17(14)22/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,22,23)/b15-10-
InChIKeyLPKPHAHWIQHESQ-GDNBJRDFSA-N
MW360.44 g/mol
LogP2.86
Rot. Bonds7

About 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 10784751) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID10784751
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCS/C(=C\C=C1C(=O)NC(=O)NC1=O)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-4-11-25-15(12-5-7-13(24-2)8-6-12)10-9-14-16(21)19-18(23)20-17(14)22/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,22,23)/b15-10-
InChIKeyLPKPHAHWIQHESQ-GDNBJRDFSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.86
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 177382050
1-ethylsulfanyl-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 175453170
1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene
CID 101253359
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 153319176
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
icosyl 4-methoxybenzoate
CID 71438594
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
1-(4-methoxyphenyl)nonan-1-one
CID 3628625

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 10784751) is 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is CCCCS/C(=C\C=C1C(=O)NC(=O)NC1=O)c1ccc(OC)cc1.
What is the InChIKey of 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LPKPHAHWIQHESQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-4-11-25-15(12-5-7-13(24-2)8-6-12)10-9-14-16(21)19-18(23)20-17(14)22/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,22,23)/b15-10-.
What are the key properties of 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 360.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).