5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H22N2O4S — CID 2915872

IUPAC5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C18H22N2O4S/c1-6-11(2)24-14-8-7-12(10-15(14)23-5)9-13-16(21)19(3)18(25)20(4)17(13)22/h7-11H,6H2,1-5H3
InChIKeyJTFCNSCUTRTZGU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.47
Rot. Bonds5

About 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2915872) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2915872
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C18H22N2O4S/c1-6-11(2)24-14-8-7-12(10-15(14)23-5)9-13-16(21)19(3)18(25)20(4)17(13)22/h7-11H,6H2,1-5H3
InChIKeyJTFCNSCUTRTZGU-UHFFFAOYSA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915160
(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 126026031
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1210038
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209660
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324027
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719381
methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124546427
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
propan-2-yl 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642115
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2915872) is 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC.
What is the InChIKey of 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JTFCNSCUTRTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-6-11(2)24-14-8-7-12(10-15(14)23-5)9-13-16(21)19(3)18(25)20(4)17(13)22/h7-11H,6H2,1-5H3.
What are the key properties of 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 362.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2915872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).