5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H18FN3O2S — CID 126236974

IUPAC5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N(C)C1=S
InChIInChI=1S/C22H18FN3O2S/c1-24-20(27)18(21(28)25(2)22(24)29)12-14-6-7-19-16(10-14)8-9-26(19)13-15-4-3-5-17(23)11-15/h3-12H,13H2,1-2H3
InChIKeyGLBZEJSITVGUTH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.43
Rot. Bonds3

About 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126236974) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126236974
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N(C)C1=S
InChIInChI=1S/C22H18FN3O2S/c1-24-20(27)18(21(28)25(2)22(24)29)12-14-6-7-19-16(10-14)8-9-26(19)13-15-4-3-5-17(23)11-15/h3-12H,13H2,1-2H3
InChIKeyGLBZEJSITVGUTH-UHFFFAOYSA-N
XLogP3.43
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255660
(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126243302
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126237401
(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126258577
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126227139
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
(5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 126234991
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126252235
[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235534

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126236974) is 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GLBZEJSITVGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-24-20(27)18(21(28)25(2)22(24)29)12-14-6-7-19-16(10-14)8-9-26(19)13-15-4-3-5-17(23)11-15/h3-12H,13H2,1-2H3.
What are the key properties of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 407.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126236974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).