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

C23H25N3O2S — CID 50854863

IUPAC(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3ccn(C4CCCCC4)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C23H25N3O2S/c1-15-8-9-19(12-16(15)2)26-22(28)20(21(27)24-23(26)29)13-17-10-11-25(14-17)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,27,29)/b20-13-
InChIKeyHRUIJBOBBUHIHR-MOSHPQCFSA-N
MW407.54 g/mol
LogP4.44
Rot. Bonds3

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

(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50854863) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50854863
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3ccn(C4CCCCC4)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C23H25N3O2S/c1-15-8-9-19(12-16(15)2)26-22(28)20(21(27)24-23(26)29)13-17-10-11-25(14-17)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,27,29)/b20-13-
InChIKeyHRUIJBOBBUHIHR-MOSHPQCFSA-N
XLogP4.44
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.44
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)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854617
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854866
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50854938
(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857367
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50854887
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854948
(5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243606

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50854863) is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C\c3ccn(C4CCCCC4)c3)C(=O)NC2=S)cc1C.
What is the InChIKey of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HRUIJBOBBUHIHR-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-8-9-19(12-16(15)2)26-22(28)20(21(27)24-23(26)29)13-17-10-11-25(14-17)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,27,29)/b20-13-.
What are the key properties of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 407.54 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50854863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).