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

C24H25ClN2O4S — CID 3437084

IUPAC5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC
InChIInChI=1S/C24H25ClN2O4S/c1-6-15(4)31-21-18(25)11-16(12-20(21)30-5)10-17-22(28)26-24(32)27(23(17)29)19-8-7-13(2)9-14(19)3/h7-12,15H,6H2,1-5H3,(H,26,28,32)
InChIKeyLFUGMTUAQOCNKI-UHFFFAOYSA-N
MW472.99 g/mol
LogP4.97
Rot. Bonds6

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

5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3437084) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3437084
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC
InChIInChI=1S/C24H25ClN2O4S/c1-6-15(4)31-21-18(25)11-16(12-20(21)30-5)10-17-22(28)26-24(32)27(23(17)29)19-8-7-13(2)9-14(19)3/h7-12,15H,6H2,1-5H3,(H,26,28,32)
InChIKeyLFUGMTUAQOCNKI-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.97
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': '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)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41301649
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6527185
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 41375966
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254333
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323932
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323931
(5Z)-1-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126140414
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047
(5E)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5097688

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3437084) is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC.
What is the InChIKey of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LFUGMTUAQOCNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-6-15(4)31-21-18(25)11-16(12-20(21)30-5)10-17-22(28)26-24(32)27(23(17)29)19-8-7-13(2)9-14(19)3/h7-12,15H,6H2,1-5H3,(H,26,28,32).
What are the key properties of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 472.99 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3437084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).