(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H14N2O2S — CID 2178929

IUPAC(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S
InChIInChI=1S/C12H14N2O2S/c1-4-14-11(15)10(13(3)12(14)17)7-9-6-5-8(2)16-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyMXSASFSJBJSLDO-YFHOEESVSA-N
MW250.32 g/mol
LogP2.01
Rot. Bonds2

About (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2178929) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2178929
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S
InChIInChI=1S/C12H14N2O2S/c1-4-14-11(15)10(13(3)12(14)17)7-9-6-5-8(2)16-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyMXSASFSJBJSLDO-YFHOEESVSA-N
XLogP2.01
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2178929) is (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S.
What is the InChIKey of (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MXSASFSJBJSLDO-YFHOEESVSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-4-14-11(15)10(13(3)12(14)17)7-9-6-5-8(2)16-9/h5-7H,4H2,1-3H3/b10-7-.
What are the key properties of (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2178929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).