(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one

C18H18N4OS — CID 2538326

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C18H18N4OS/c1-20(2)14-8-6-13(7-9-14)11-16-17(23)22(18(24)21(16)3)15-5-4-10-19-12-15/h4-12H,1-3H3/b16-11+
InChIKeyKBCOQZNLIMYAJN-LFIBNONCSA-N
MW338.44 g/mol
LogP2.75
Rot. Bonds3

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2538326) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID2538326
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C18H18N4OS/c1-20(2)14-8-6-13(7-9-14)11-16-17(23)22(18(24)21(16)3)15-5-4-10-19-12-15/h4-12H,1-3H3/b16-11+
InChIKeyKBCOQZNLIMYAJN-LFIBNONCSA-N
XLogP2.75
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one (CID 2538326) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(N(C)C)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KBCOQZNLIMYAJN-LFIBNONCSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-20(2)14-8-6-13(7-9-14)11-16-17(23)22(18(24)21(16)3)15-5-4-10-19-12-15/h4-12H,1-3H3/b16-11+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 338.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-pyridin-3-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2538326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).