(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C16H17N3OS — CID 6187172

IUPAC(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21
InChIInChI=1S/C16H17N3OS/c1-4-19-12-8-6-5-7-11(12)9-10-13(19)14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-13+
InChIKeyXYZYTOMDQIUYSV-BUHFOSPRSA-N
MW299.40 g/mol
LogP2.44
Rot. Bonds1

About (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6187172) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6187172
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21
InChIInChI=1S/C16H17N3OS/c1-4-19-12-8-6-5-7-11(12)9-10-13(19)14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-13+
InChIKeyXYZYTOMDQIUYSV-BUHFOSPRSA-N
XLogP2.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_J(3)', '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-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 6187172) is (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21.
What is the InChIKey of (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XYZYTOMDQIUYSV-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-4-19-12-8-6-5-7-11(12)9-10-13(19)14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-13+.
What are the key properties of (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 299.40 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6187172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).