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

C12H13N3O2S — CID 703163

IUPAC1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cccn2C)C(=O)NC1=S
InChIInChI=1S/C12H13N3O2S/c1-3-15-11(17)9(10(16)13-12(15)18)7-8-5-4-6-14(8)2/h4-7H,3H2,1-2H3,(H,13,16,18)
InChIKeyOTCKMVDGIBNRAU-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.67
Rot. Bonds2

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

1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 703163) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID703163
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cccn2C)C(=O)NC1=S
InChIInChI=1S/C12H13N3O2S/c1-3-15-11(17)9(10(16)13-12(15)18)7-8-5-4-6-14(8)2/h4-7H,3H2,1-2H3,(H,13,16,18)
InChIKeyOTCKMVDGIBNRAU-UHFFFAOYSA-N
XLogP0.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.67
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Barbituric acid, 5-((2-pyridyl)methylene)-2-thio-
CID 2803132
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917055
1-allyl-5-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1003225
5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2910078
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 938079
(5E)-1-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1916319
5-{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3779663
(5E)-5-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methylidene}-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 5829874
(E)-5-(pyridin-3-ylmethylene)-2-thioxoimidazolidin-4-one
CID 687245
1-allyl-5-[(1-methyl-1H-pyrrol-2-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 880049
5-[(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 900453
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 919550

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 703163) is 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cccn2C)C(=O)NC1=S.
What is the InChIKey of 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OTCKMVDGIBNRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-15-11(17)9(10(16)13-12(15)18)7-8-5-4-6-14(8)2/h4-7H,3H2,1-2H3,(H,13,16,18).
What are the key properties of 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 263.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 703163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).