5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C18H13N3O5S — CID 4125290

IUPAC5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O5S/c1-10-2-5-12(6-3-10)27-15-7-4-11(9-14(15)21(25)26)8-13-16(22)19-18(24)20-17(13)23/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyVSUMFUYHPWHLMK-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.80
Rot. Bonds4

About 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4125290) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4125290
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O5S/c1-10-2-5-12(6-3-10)27-15-7-4-11(9-14(15)21(25)26)8-13-16(22)19-18(24)20-17(13)23/h2-9H,1H3,(H2,19,20,22,23,24)
InChIKeyVSUMFUYHPWHLMK-UHFFFAOYSA-N
XLogP2.80
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(5E)-3-(4-methylphenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6007340
5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135510222
5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531327
4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126354425
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 39378619
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 145432880
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4125290) is 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VSUMFUYHPWHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-10-2-5-12(6-3-10)27-15-7-4-11(9-14(15)21(25)26)8-13-16(22)19-18(24)20-17(13)23/h2-9H,1H3,(H2,19,20,22,23,24).
What are the key properties of 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 383.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4125290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).