(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H12N2OS2 — CID 19548623

IUPAC(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccsc1/C=C1/NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C12H12N2OS2/c1-7-4-5-17-10(7)6-9-11(15)14(8-2-3-8)12(16)13-9/h4-6,8H,2-3H2,1H3,(H,13,16)/b9-6+
InChIKeyAQAFTKWWWMNUAY-RMKNXTFCSA-N
MW264.37 g/mol
LogP2.28
Rot. Bonds2

About (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548623) has the molecular formula C12H12N2OS2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548623
Molecular FormulaC12H12N2OS2
Molecular Weight264.37 g/mol
Exact Mass264.04
IUPAC Name(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccsc1/C=C1/NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C12H12N2OS2/c1-7-4-5-17-10(7)6-9-11(15)14(8-2-3-8)12(16)13-9/h4-6,8H,2-3H2,1H3,(H,13,16)/b9-6+
InChIKeyAQAFTKWWWMNUAY-RMKNXTFCSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548623) is (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccsc1/C=C1/NC(=S)N(C2CC2)C1=O.
What is the InChIKey of (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AQAFTKWWWMNUAY-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-7-4-5-17-10(7)6-9-11(15)14(8-2-3-8)12(16)13-9/h4-6,8H,2-3H2,1H3,(H,13,16)/b9-6+.
What are the key properties of (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.37 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 (5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).