5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H25N3O2S — CID 1388076

IUPAC5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H25N3O2S/c30-24-22(25(31)29(26(32)27-24)20-11-5-2-6-12-20)15-19-17-28(16-18-9-3-1-4-10-18)23-14-8-7-13-21(19)23/h1,3-4,7-10,13-15,17,20H,2,5-6,11-12,16H2,(H,27,30,32)
InChIKeySFPQFFFBGIKXAJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.65
Rot. Bonds4

About 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1388076) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1388076
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H25N3O2S/c30-24-22(25(31)29(26(32)27-24)20-11-5-2-6-12-20)15-19-17-28(16-18-9-3-1-4-10-18)23-14-8-7-13-21(19)23/h1,3-4,7-10,13-15,17,20H,2,5-6,11-12,16H2,(H,27,30,32)
InChIKeySFPQFFFBGIKXAJ-UHFFFAOYSA-N
XLogP4.65
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
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

(5Z)-1-cyclopropyl-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390711
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 44713943
4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126200971
5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44713939
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001248
5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 5025668
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1388076) is 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CCCCC2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SFPQFFFBGIKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c30-24-22(25(31)29(26(32)27-24)20-11-5-2-6-12-20)15-19-17-28(16-18-9-3-1-4-10-18)23-14-8-7-13-21(19)23/h1,3-4,7-10,13-15,17,20H,2,5-6,11-12,16H2,(H,27,30,32).
What are the key properties of 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 443.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).