(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C20H21N3OS — CID 127043678

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIInChI=1S/C20H21N3OS/c1-14-5-9-17(10-6-14)23-19(24)18(22(4)20(23)25)13-15-7-11-16(12-8-15)21(2)3/h5-13H,1-4H3/b18-13-
InChIKeyUCKIYPMIZUXCBG-AQTBWJFISA-N
MW351.48 g/mol
LogP3.67
Rot. Bonds3

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 127043678) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID127043678
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIInChI=1S/C20H21N3OS/c1-14-5-9-17(10-6-14)23-19(24)18(22(4)20(23)25)13-15-7-11-16(12-8-15)21(2)3/h5-13H,1-4H3/b18-13-
InChIKeyUCKIYPMIZUXCBG-AQTBWJFISA-N
XLogP3.67
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 127043678) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UCKIYPMIZUXCBG-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-5-9-17(10-6-14)23-19(24)18(22(4)20(23)25)13-15-7-11-16(12-8-15)21(2)3/h5-13H,1-4H3/b18-13-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 351.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 127043678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).