(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione

C17H14N2O2S2 — CID 126251331

IUPAC(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3ccsc3)C(=O)NC2=S)c1
InChIInChI=1S/C17H14N2O2S2/c1-10-3-4-11(2)14(7-10)19-16(21)13(15(20)18-17(19)22)8-12-5-6-23-9-12/h3-9H,1-2H3,(H,18,20,22)/b13-8+
InChIKeyOCKIHARJEZAPQG-MDWZMJQESA-N
MW342.45 g/mol
LogP3.20
Rot. Bonds2

About (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione

(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 126251331) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID126251331
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3ccsc3)C(=O)NC2=S)c1
InChIInChI=1S/C17H14N2O2S2/c1-10-3-4-11(2)14(7-10)19-16(21)13(15(20)18-17(19)22)8-12-5-6-23-9-12/h3-9H,1-2H3,(H,18,20,22)/b13-8+
InChIKeyOCKIHARJEZAPQG-MDWZMJQESA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.20
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

(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236156
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6527185
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255745
1-(3-methoxyphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 680863
(5E)-1-(2,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239680
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128
(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240576
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252599
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255430
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251613
(5Z)-1-(2,5-dimethylphenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242821
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254333

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (CID 126251331) is (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is Cc1ccc(C)c(N2C(=O)/C(=C/c3ccsc3)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is OCKIHARJEZAPQG-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-10-3-4-11(2)14(7-10)19-16(21)13(15(20)18-17(19)22)8-12-5-6-23-9-12/h3-9H,1-2H3,(H,18,20,22)/b13-8+.
What are the key properties of (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 342.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126251331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).