5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H23N3O3S — CID 7639853

IUPAC5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CC[C@H](c2ccc(C)cc2)c2ccco2)C(=O)NC1=S
InChIInChI=1S/C22H23N3O3S/c1-3-12-25-21(27)18(20(26)24-22(25)29)14-23-11-10-17(19-5-4-13-28-19)16-8-6-15(2)7-9-16/h3-9,13-14,17-18H,1,10-12H2,2H3,(H,24,26,29)/b23-14+/t17-,18?/m1/s1
InChIKeyRMZZCNXEUUVHEQ-OKSHBILDSA-N
MW409.51 g/mol
LogP3.23
Rot. Bonds8

About 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7639853) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7639853
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CC[C@H](c2ccc(C)cc2)c2ccco2)C(=O)NC1=S
InChIInChI=1S/C22H23N3O3S/c1-3-12-25-21(27)18(20(26)24-22(25)29)14-23-11-10-17(19-5-4-13-28-19)16-8-6-15(2)7-9-16/h3-9,13-14,17-18H,1,10-12H2,2H3,(H,24,26,29)/b23-14+/t17-,18?/m1/s1
InChIKeyRMZZCNXEUUVHEQ-OKSHBILDSA-N
XLogP3.23
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 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) is 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CC[C@H](c2ccc(C)cc2)c2ccco2)C(=O)NC1=S.
What is the InChIKey of 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RMZZCNXEUUVHEQ-OKSHBILDSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-12-25-21(27)18(20(26)24-22(25)29)14-23-11-10-17(19-5-4-13-28-19)16-8-6-15(2)7-9-16/h3-9,13-14,17-18H,1,10-12H2,2H3,(H,24,26,29)/b23-14+/t17-,18?/m1/s1.
What are the key properties of 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 409.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7639853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).