5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H25ClN2O3S — CID 145432925

IUPAC5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCCCCC2CCCCC2)c(Cl)c1
InChIInChI=1S/C21H25ClN2O3S/c22-17-13-15(12-16-19(25)23-21(28)24-20(16)26)9-10-18(17)27-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H2,23,24,25,26,28)
InChIKeyXVGALKKRVHBZRM-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.38
Rot. Bonds7

About 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 145432925) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID145432925
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCCCCC2CCCCC2)c(Cl)c1
InChIInChI=1S/C21H25ClN2O3S/c22-17-13-15(12-16-19(25)23-21(28)24-20(16)26)9-10-18(17)27-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H2,23,24,25,26,28)
InChIKeyXVGALKKRVHBZRM-UHFFFAOYSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 165058432
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020637
(3E)-3-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-6-methylidenepiperidine-2,4-dione
CID 157477885
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione
CID 145432977
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432901
5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432975
5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 158078288
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
(5E)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2284836
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2899216
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 145432925) is 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(OCCCCC2CCCCC2)c(Cl)c1.
What is the InChIKey of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XVGALKKRVHBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c22-17-13-15(12-16-19(25)23-21(28)24-20(16)26)9-10-18(17)27-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H2,23,24,25,26,28).
What are the key properties of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 420.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 145432925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).