(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C12H11N3OS — CID 19548603

IUPAC(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccccn2)NC(=S)N1C1CC1
InChIInChI=1S/C12H11N3OS/c16-11-10(7-8-3-1-2-6-13-8)14-12(17)15(11)9-4-5-9/h1-3,6-7,9H,4-5H2,(H,14,17)/b10-7+
InChIKeyLEAYXFFTROZAJK-JXMROGBWSA-N
MW245.31 g/mol
LogP1.30
Rot. Bonds2

About (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548603) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548603
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccccn2)NC(=S)N1C1CC1
InChIInChI=1S/C12H11N3OS/c16-11-10(7-8-3-1-2-6-13-8)14-12(17)15(11)9-4-5-9/h1-3,6-7,9H,4-5H2,(H,14,17)/b10-7+
InChIKeyLEAYXFFTROZAJK-JXMROGBWSA-N
XLogP1.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.30
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-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 19548603) is (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccccn2)NC(=S)N1C1CC1.
What is the InChIKey of (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LEAYXFFTROZAJK-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-11-10(7-8-3-1-2-6-13-8)14-12(17)15(11)9-4-5-9/h1-3,6-7,9H,4-5H2,(H,14,17)/b10-7+.
What are the key properties of (5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 245.31 g/mol, XLogP of 1.30, 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-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).