1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H11ClN2O3S — CID 2884564

IUPAC1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H11ClN2O3S/c1-9-6-7-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,20,22)
InChIKeyDLWCWXLWJBKQEF-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.38
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2884564) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2884564
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H11ClN2O3S/c1-9-6-7-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,20,22)
InChIKeyDLWCWXLWJBKQEF-UHFFFAOYSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.38
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'}

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Related Compounds

(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884787
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1348601
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
1-(3-chloro-4-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021320
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856079
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267004
1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91323992

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2884564) is 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccsc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DLWCWXLWJBKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c1-9-6-7-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,20,22).
What are the key properties of 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 346.80 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2884564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).