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

C16H19N3O2S — CID 846439

IUPAC5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C1CCCC1
InChIInChI=1S/C16H19N3O2S/c1-9-7-11(10(2)19(9)12-5-3-4-6-12)8-13-14(20)17-16(22)18-15(13)21/h7-8,12H,3-6H2,1-2H3,(H2,17,18,20,21,22)
InChIKeyGULSBINLAPMQCW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.13
Rot. Bonds2

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

5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 846439) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID846439
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C1CCCC1
InChIInChI=1S/C16H19N3O2S/c1-9-7-11(10(2)19(9)12-5-3-4-6-12)8-13-14(20)17-16(22)18-15(13)21/h7-8,12H,3-6H2,1-2H3,(H2,17,18,20,21,22)
InChIKeyGULSBINLAPMQCW-UHFFFAOYSA-N
XLogP2.13
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.13
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
1-allyl-5-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1003225
(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
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-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 946987
1-(2-ethylphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1920676
5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3486944
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 804077
5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 801147
2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]dihydro-4,6(1H,5H)-pyrimidinedione
CID 879415
(5E)-5-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-YL]methylidene}-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354867

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 846439) is 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C1CCCC1.
What is the InChIKey of 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GULSBINLAPMQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-9-7-11(10(2)19(9)12-5-3-4-6-12)8-13-14(20)17-16(22)18-15(13)21/h7-8,12H,3-6H2,1-2H3,(H2,17,18,20,21,22).
What are the key properties of 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 317.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 846439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).