(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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Related Compounds

3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548623
(5E)-5-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546803
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
3-cyclohexyl-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3442593
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063

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).