1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H12Cl2N2O2S3 — CID 90708839

IUPAC1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccsc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2N2O2S3/c22-13-1-5-15(6-2-13)25-19(27)17(18(26)24-21(25)28)11-12-9-10-29-20(12)30-16-7-3-14(23)4-8-16/h1-11H,(H,24,26,28)
InChIKeyDEUIMXWGUOCICV-UHFFFAOYSA-N
MW491.45 g/mol
LogP6.04
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90708839) has the molecular formula C21H12Cl2N2O2S3 and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90708839
Molecular FormulaC21H12Cl2N2O2S3
Molecular Weight491.45 g/mol
Exact Mass489.94
IUPAC Name1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccsc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2N2O2S3/c22-13-1-5-15(6-2-13)25-19(27)17(18(26)24-21(25)28)11-12-9-10-29-20(12)30-16-7-3-14(23)4-8-16/h1-11H,(H,24,26,28)
InChIKeyDEUIMXWGUOCICV-UHFFFAOYSA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 992797
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91323992
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
2-[3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]thiophen-2-yl]sulfanylacetic acid
CID 91264174
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 91425651
(5Z)-1-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180243
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90708839) is 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccsc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DEUIMXWGUOCICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2S3/c22-13-1-5-15(6-2-13)25-19(27)17(18(26)24-21(25)28)11-12-9-10-29-20(12)30-16-7-3-14(23)4-8-16/h1-11H,(H,24,26,28).
What are the key properties of 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 491.45 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90708839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).