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

C16H19N3OS — CID 2187445

IUPAC(5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O
InChIInChI=1S/C16H19N3OS/c1-11-9-13(19-7-3-4-8-19)6-5-12(11)10-14-15(20)18(2)16(21)17-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b14-10-
InChIKeyHYNICPDTWRKXAI-UVTDQMKNSA-N
MW301.42 g/mol
LogP2.28
Rot. Bonds2

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

(5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2187445) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2187445
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O
InChIInChI=1S/C16H19N3OS/c1-11-9-13(19-7-3-4-8-19)6-5-12(11)10-14-15(20)18(2)16(21)17-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b14-10-
InChIKeyHYNICPDTWRKXAI-UVTDQMKNSA-N
XLogP2.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2187445) is (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O.
What is the InChIKey of (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HYNICPDTWRKXAI-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-9-13(19-7-3-4-8-19)6-5-12(11)10-14-15(20)18(2)16(21)17-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b14-10-.
What are the key properties of (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2187445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).