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

C12H14N2OS2 — CID 2179006

IUPAC(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)N(C)C1=S
InChIInChI=1S/C12H14N2OS2/c1-4-14-11(15)10(13(3)12(14)16)7-9-6-5-8(2)17-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyZAFYADFLLSMPSS-YFHOEESVSA-N
MW266.39 g/mol
LogP2.48
Rot. Bonds2

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

(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2179006) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2179006
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(C)s2)N(C)C1=S
InChIInChI=1S/C12H14N2OS2/c1-4-14-11(15)10(13(3)12(14)16)7-9-6-5-8(2)17-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyZAFYADFLLSMPSS-YFHOEESVSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.48
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-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2179006) is (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(C)s2)N(C)C1=S.
What is the InChIKey of (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZAFYADFLLSMPSS-YFHOEESVSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-4-14-11(15)10(13(3)12(14)16)7-9-6-5-8(2)17-9/h5-7H,4H2,1-3H3/b10-7-.
What are the key properties of (5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.48, 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-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).