1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione

C17H13ClN2O2S2 — CID 1306776

IUPAC1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C17H13ClN2O2S2/c1-2-19-15(21)14(9-11-7-8-24-10-11)16(22)20(17(19)23)13-5-3-12(18)4-6-13/h3-10H,2H2,1H3
InChIKeyJIPMSNDGIHVNIU-UHFFFAOYSA-N
MW376.89 g/mol
LogP3.97
Rot. Bonds3

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

1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 1306776) has the molecular formula C17H13ClN2O2S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID1306776
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Name1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C17H13ClN2O2S2/c1-2-19-15(21)14(9-11-7-8-24-10-11)16(22)20(17(19)23)13-5-3-12(18)4-6-13/h3-10H,2H2,1H3
InChIKeyJIPMSNDGIHVNIU-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.97
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'}

Analyze 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4584169
(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024209
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126019056
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)imidazolidin-4-one
CID 156538242
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023033
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065728
5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209893
(5E)-1-(4-fluorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 6528820
2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4988589

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (CID 1306776) is 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C1=S.
What is the InChIKey of 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is JIPMSNDGIHVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c1-2-19-15(21)14(9-11-7-8-24-10-11)16(22)20(17(19)23)13-5-3-12(18)4-6-13/h3-10H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 376.89 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1306776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).