(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C10H11N3OS — CID 17276809

IUPAC(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc[nH]2)NC1=S
InChIInChI=1S/C10H11N3OS/c1-2-13-9(14)8(12-10(13)15)6-7-4-3-5-11-7/h3-6,11H,2H2,1H3,(H,12,15)/b8-6+
InChIKeyKAHCLNFFECBXDF-SOFGYWHQSA-N
MW221.28 g/mol
LogP1.09
Rot. Bonds2

About (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 17276809) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID17276809
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc[nH]2)NC1=S
InChIInChI=1S/C10H11N3OS/c1-2-13-9(14)8(12-10(13)15)6-7-4-3-5-11-7/h3-6,11H,2H2,1H3,(H,12,15)/b8-6+
InChIKeyKAHCLNFFECBXDF-SOFGYWHQSA-N
XLogP1.09
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5Z)-3-ethyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400779
(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548055
3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)imidazolidin-4-one
CID 156538242
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 101179930
(5Z)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5453121
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 17276809) is (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc[nH]2)NC1=S.
What is the InChIKey of (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KAHCLNFFECBXDF-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-13-9(14)8(12-10(13)15)6-7-4-3-5-11-7/h3-6,11H,2H2,1H3,(H,12,15)/b8-6+.
What are the key properties of (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 221.28 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17276809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).