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

C20H14FN3O2S — CID 126255660

IUPAC5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C20H14FN3O2S/c21-15-3-1-2-13(9-15)11-24-7-6-14-8-12(4-5-17(14)24)10-16-18(25)22-20(27)23-19(16)26/h1-10H,11H2,(H2,22,23,25,26,27)
InChIKeyUIMIXRUBQTUOGY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.74
Rot. Bonds3

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

5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126255660) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126255660
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C20H14FN3O2S/c21-15-3-1-2-13(9-15)11-24-7-6-14-8-12(4-5-17(14)24)10-16-18(25)22-20(27)23-19(16)26/h1-10H,11H2,(H2,22,23,25,26,27)
InChIKeyUIMIXRUBQTUOGY-UHFFFAOYSA-N
XLogP2.74
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.74
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': '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]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236974
(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]-1,3-thiazolidine-2,4-dione
CID 126243315
(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)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126252235
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235534
(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126243302
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137136603
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126227139
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137117399

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126255660) is 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UIMIXRUBQTUOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c21-15-3-1-2-13(9-15)11-24-7-6-14-8-12(4-5-17(14)24)10-16-18(25)22-20(27)23-19(16)26/h1-10H,11H2,(H2,22,23,25,26,27).
What are the key properties of 5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 379.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 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]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).