(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H19N3OS — CID 5415878

IUPAC(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S
InChIInChI=1S/C16H19N3OS/c1-2-19-15(20)14(17-16(19)21)11-12-5-7-13(8-6-12)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,17,21)/b14-11-
InChIKeyJWTLHXXDAQOPIO-KAMYIIQDSA-N
MW301.42 g/mol
LogP2.36
Rot. Bonds3

About (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5415878) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5415878
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S
InChIInChI=1S/C16H19N3OS/c1-2-19-15(20)14(17-16(19)21)11-12-5-7-13(8-6-12)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,17,21)/b14-11-
InChIKeyJWTLHXXDAQOPIO-KAMYIIQDSA-N
XLogP2.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5415878) is (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JWTLHXXDAQOPIO-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-19-15(20)14(17-16(19)21)11-12-5-7-13(8-6-12)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,17,21)/b14-11-.
What are the key properties of (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).