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

C14H17N3O2S — CID 2937453

IUPAC5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCn1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C
InChIInChI=1S/C14H17N3O2S/c1-5-17-8(2)6-10(9(17)3)7-11-12(18)15-14(20)16(4)13(11)19/h6-7H,5H2,1-4H3,(H,15,18,20)
InChIKeyDJHLXJKVHRZLFE-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.38
Rot. Bonds2

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

5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2937453) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2937453
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCn1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C
InChIInChI=1S/C14H17N3O2S/c1-5-17-8(2)6-10(9(17)3)7-11-12(18)15-14(20)16(4)13(11)19/h6-7H,5H2,1-4H3,(H,15,18,20)
InChIKeyDJHLXJKVHRZLFE-UHFFFAOYSA-N
XLogP1.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.38
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

(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1002263
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152822
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3774596
(5E)-1-(3,4-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126126721
1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2901460
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874283
(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188195

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2937453) is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCn1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C.
What is the InChIKey of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DJHLXJKVHRZLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-5-17-8(2)6-10(9(17)3)7-11-12(18)15-14(20)16(4)13(11)19/h6-7H,5H2,1-4H3,(H,15,18,20).
What are the key properties of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 291.38 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2937453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).