1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H21N3O2S — CID 1402978

IUPAC1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C4CC4)C3=O)c2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-12-4-6-16(7-5-12)23-13(2)10-15(14(23)3)11-18-19(25)22-21(27)24(20(18)26)17-8-9-17/h4-7,10-11,17H,8-9H2,1-3H3,(H,22,25,27)
InChIKeyJIYISYNRMFTZKK-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.19
Rot. Bonds3

About 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1402978) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1402978
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C4CC4)C3=O)c2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-12-4-6-16(7-5-12)23-13(2)10-15(14(23)3)11-18-19(25)22-21(27)24(20(18)26)17-8-9-17/h4-7,10-11,17H,8-9H2,1-3H3,(H,22,25,27)
InChIKeyJIYISYNRMFTZKK-UHFFFAOYSA-N
XLogP3.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.19
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': 'pyrrole_A(118)', '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)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399495
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152822
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5Z)-1-(2,5-dimethylphenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242821
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251613
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243671
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1385913
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1402978) is 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C4CC4)C3=O)c2C)cc1.
What is the InChIKey of 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JIYISYNRMFTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-12-4-6-16(7-5-12)23-13(2)10-15(14(23)3)11-18-19(25)22-21(27)24(20(18)26)17-8-9-17/h4-7,10-11,17H,8-9H2,1-3H3,(H,22,25,27).
What are the key properties of 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 379.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).