5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H22FN3O3S — CID 1414409

IUPAC5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C22H22FN3O3S/c1-4-25(5-2)17-9-6-14(19(13-17)29-3)12-18-20(27)24-22(30)26(21(18)28)16-10-7-15(23)8-11-16/h6-13H,4-5H2,1-3H3,(H,24,27,30)
InChIKeyHRNALRBSTOSKMV-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.51
Rot. Bonds6

About 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1414409) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1414409
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C22H22FN3O3S/c1-4-25(5-2)17-9-6-14(19(13-17)29-3)12-18-20(27)24-22(30)26(21(18)28)16-10-7-15(23)8-11-16/h6-13H,4-5H2,1-3H3,(H,24,27,30)
InChIKeyHRNALRBSTOSKMV-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.51
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': 'anil_di_alk_B(251)', '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-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1304154
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187343
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126104621
(5E)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5499226
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1281228
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 96876068

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1414409) is 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HRNALRBSTOSKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-4-25(5-2)17-9-6-14(19(13-17)29-3)12-18-20(27)24-22(30)26(21(18)28)16-10-7-15(23)8-11-16/h6-13H,4-5H2,1-3H3,(H,24,27,30).
What are the key properties of 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 427.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1414409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).