1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H19N3O2S — CID 7474534

IUPAC1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccccc2)C(=O)C1/C=N/CCc1ccccc1
InChIInChI=1S/C20H19N3O2S/c24-18-17(13-21-12-11-15-7-3-1-4-8-15)19(25)23(20(26)22-18)14-16-9-5-2-6-10-16/h1-10,13,17H,11-12,14H2,(H,22,24,26)/b21-13+
InChIKeyFKGHNPYLNDJIJN-FYJGNVAPSA-N
MW365.46 g/mol
LogP2.36
Rot. Bonds6

About 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7474534) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7474534
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccccc2)C(=O)C1/C=N/CCc1ccccc1
InChIInChI=1S/C20H19N3O2S/c24-18-17(13-21-12-11-15-7-3-1-4-8-15)19(25)23(20(26)22-18)14-16-9-5-2-6-10-16/h1-10,13,17H,11-12,14H2,(H,22,24,26)/b21-13+
InChIKeyFKGHNPYLNDJIJN-FYJGNVAPSA-N
XLogP2.36
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-[[(1R)-1-phenylethyl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461293
1-benzyl-5-(ethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048908
(5S)-1-benzyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367863
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7584123
trimethyl-[2-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7696720
5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7639853
5-[[(3S)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7639855
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997960
(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7461090
5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 7461091

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7474534) is 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(Cc2ccccc2)C(=O)C1/C=N/CCc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FKGHNPYLNDJIJN-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-18-17(13-21-12-11-15-7-3-1-4-8-15)19(25)23(20(26)22-18)14-16-9-5-2-6-10-16/h1-10,13,17H,11-12,14H2,(H,22,24,26)/b21-13+.
What are the key properties of 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 365.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7474534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).