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

C12H13N3O2S — CID 879415

IUPAC2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C
InChIInChI=1S/C12H13N3O2S/c1-6-4-8(7(2)15(6)3)5-9-10(16)13-12(18)14-11(9)17/h4-5H,1-3H3,(H2,13,14,16,17,18)
InChIKeyCVWBXJZTLMBGAY-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.56
Rot. Bonds1

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

2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 879415) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID879415
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C
InChIInChI=1S/C12H13N3O2S/c1-6-4-8(7(2)15(6)3)5-9-10(16)13-12(18)14-11(9)17/h4-5H,1-3H3,(H2,13,14,16,17,18)
InChIKeyCVWBXJZTLMBGAY-UHFFFAOYSA-N
XLogP0.56
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
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

5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 1370241
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 877783
(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-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1036120
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
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 946987
1-(3,5-dimethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1832425
1-(2-ethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1920676

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (CID 879415) is 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C.
What is the InChIKey of 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is CVWBXJZTLMBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-6-4-8(7(2)15(6)3)5-9-10(16)13-12(18)14-11(9)17/h4-5H,1-3H3,(H2,13,14,16,17,18).
What are the key properties of 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 263.32 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 879415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).