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

C22H26N4O2S — CID 1002263

IUPAC(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-6-25(7-2)17-8-10-18(11-9-17)26-14(3)12-16(15(26)4)13-19-20(27)23-22(29)24(5)21(19)28/h8-13H,6-7H2,1-5H3,(H,23,27,29)/b19-13+
InChIKeyGGWKNYWPPNRJGA-CPNJWEJPSA-N
MW410.54 g/mol
LogP3.20
Rot. Bonds5

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

(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1002263) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1002263
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)cc1
InChIInChI=1S/C22H26N4O2S/c1-6-25(7-2)17-8-10-18(11-9-17)26-14(3)12-16(15(26)4)13-19-20(27)23-22(29)24(5)21(19)28/h8-13H,6-7H2,1-5H3,(H,23,27,29)/b19-13+
InChIKeyGGWKNYWPPNRJGA-CPNJWEJPSA-N
XLogP3.20
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.20
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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152822
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242730
5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329426
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246809
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937453
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395057
(5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1255893
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399495
N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide
CID 1398242
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1002263) is (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)cc1.
What is the InChIKey of (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GGWKNYWPPNRJGA-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-6-25(7-2)17-8-10-18(11-9-17)26-14(3)12-16(15(26)4)13-19-20(27)23-22(29)24(5)21(19)28/h8-13H,6-7H2,1-5H3,(H,23,27,29)/b19-13+.
What are the key properties of (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1002263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).