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

C23H21N3O2S — CID 71966953

IUPAC1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCn1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-4-25-13-16(17-7-5-6-8-20(17)25)12-18-21(27)24-23(29)26(22(18)28)19-10-9-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,24,27,29)
InChIKeyVFIDUZVEDJFMQX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.11
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71966953) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71966953
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCn1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-4-25-13-16(17-7-5-6-8-20(17)25)12-18-21(27)24-23(29)26(22(18)28)19-10-9-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,24,27,29)
InChIKeyVFIDUZVEDJFMQX-UHFFFAOYSA-N
XLogP4.11
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.11
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

2-[3-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1006105
1-(2,4-dimethylphenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1006195
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246585
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione
CID 1318749
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238405
(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248561
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001248

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71966953) is 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCn1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VFIDUZVEDJFMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-4-25-13-16(17-7-5-6-8-20(17)25)12-18-21(27)24-23(29)26(22(18)28)19-10-9-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,24,27,29).
What are the key properties of 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 403.51 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71966953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).