(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

C12H12N2O3S2 — CID 21380705

IUPAC(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C\c2cccs2)C(=O)NC1=S
InChIInChI=1S/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14)18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7-
InChIKeyUMINQCCWJFKUMM-CLFYSBASSA-N
MW296.37 g/mol
LogP1.02
Rot. Bonds4

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

(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 21380705) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID21380705
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C\c2cccs2)C(=O)NC1=S
InChIInChI=1S/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14)18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7-
InChIKeyUMINQCCWJFKUMM-CLFYSBASSA-N
XLogP1.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.02
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

(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21380711
(5Z)-1-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5396320
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 4766817
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970215
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254326
(5E)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 6512457
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 30023122
(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 5345893
5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970231

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (CID 21380705) is (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is COCCN1C(=O)/C(=C\c2cccs2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is UMINQCCWJFKUMM-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14)18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7-.
What are the key properties of (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 296.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21380705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).