(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione

C19H18N2O4S2 — CID 6111213

IUPAC(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCOc1ccc(CCN2C(=O)/C(=C\c3ccsc3)C(=O)NC2=S)cc1OC
InChIInChI=1S/C19H18N2O4S2/c1-24-15-4-3-12(10-16(15)25-2)5-7-21-18(23)14(17(22)20-19(21)26)9-13-6-8-27-11-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,22,26)/b14-9-
InChIKeyDLCWVPVFHVFADU-ZROIWOOFSA-N
MW402.50 g/mol
LogP2.63
Rot. Bonds6

About (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione

(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 6111213) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID6111213
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCOc1ccc(CCN2C(=O)/C(=C\c3ccsc3)C(=O)NC2=S)cc1OC
InChIInChI=1S/C19H18N2O4S2/c1-24-15-4-3-12(10-16(15)25-2)5-7-21-18(23)14(17(22)20-19(21)26)9-13-6-8-27-11-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,22,26)/b14-9-
InChIKeyDLCWVPVFHVFADU-ZROIWOOFSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1290840
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
1-[(4-methoxyphenyl)methyl]-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2870601
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4871632
1-(3-methoxyphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 680863
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione (CID 6111213) is (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is COc1ccc(CCN2C(=O)/C(=C\c3ccsc3)C(=O)NC2=S)cc1OC.
What is the InChIKey of (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is DLCWVPVFHVFADU-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-24-15-4-3-12(10-16(15)25-2)5-7-21-18(23)14(17(22)20-19(21)26)9-13-6-8-27-11-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,22,26)/b14-9-.
What are the key properties of (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione?
(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 402.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6111213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).