(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H18N2O2S2 — CID 2274722

IUPAC(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(C)s3)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C19H18N2O2S2/c1-4-13-6-8-14(9-7-13)21-18(23)16(17(22)20(3)19(21)24)11-15-10-5-12(2)25-15/h5-11H,4H2,1-3H3/b16-11+
InChIKeyDAFDNOXRYZMKSV-LFIBNONCSA-N
MW370.50 g/mol
LogP3.79
Rot. Bonds3

About (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2274722) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2274722
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(C)s3)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C19H18N2O2S2/c1-4-13-6-8-14(9-7-13)21-18(23)16(17(22)20(3)19(21)24)11-15-10-5-12(2)25-15/h5-11H,4H2,1-3H3/b16-11+
InChIKeyDAFDNOXRYZMKSV-LFIBNONCSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2274722) is (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc(C)s3)C(=O)N(C)C2=S)cc1.
What is the InChIKey of (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DAFDNOXRYZMKSV-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-4-13-6-8-14(9-7-13)21-18(23)16(17(22)20(3)19(21)24)11-15-10-5-12(2)25-15/h5-11H,4H2,1-3H3/b16-11+.
What are the key properties of (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 370.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-ethylphenyl)-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2274722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).