1-(4-Butylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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Basic information
- CAS
332355-75-6- Standard SMILES
CCCCc1ccc(N2C(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)NC2=S)cc1- InChIKey
BEUAGTGCMQRGHL-UHFFFAOYSA-N- Molecular formula
- C31H29N3O2S
- Average molar mass
- 507.6 g/mol
- Monoisotopic mass
- 507.19804835
Names & identifiers
- Preferred name
- 1-(4-Butylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 1-(4-butylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1-(4-butylphenyl)-5-{[1-(3-methylbenzyl)-1H-indol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C31H29N3O2S
- Molecular weight
- 507.65
Names & synonyms
1-(4-butylphenyl)-5-({1-[(3-methylphenyl)methyl]-1H-indol-3-yl}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione1-(4-butylphenyl)-5-{[1-(3-methylbenzyl)-1H-indol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione4,6(1H,5H)-Pyrimidinedione, 1-(4-butylphenyl)dihydro-5-[[1-[(3-methylphenyl)methyl]-1H-indol-3-yl]methylene]-2-thioxo-
Database identifiers
- CAS
332355-75-6- PubChem CID
- 3130642
Properties
Computed structural propertiesFilling in
- XLogP
- 7.2
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 880
Physicochemical properties
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 6.15 · 6.15±0.20(Predicted)
Related reactions
0 records
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Compound notes
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