(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H16N4OS — CID 136712352

IUPAC(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1nccc1/C=C1/NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16N4OS/c1-2-20-13(8-9-17-20)10-14-15(21)19(16(22)18-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,18,22)/b14-10+
InChIKeyACDWVTSHDLQCEQ-GXDHUFHOSA-N
MW312.40 g/mol
LogP2.16
Rot. Bonds4

About (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 136712352) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID136712352
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1nccc1/C=C1/NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16N4OS/c1-2-20-13(8-9-17-20)10-14-15(21)19(16(22)18-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,18,22)/b14-10+
InChIKeyACDWVTSHDLQCEQ-GXDHUFHOSA-N
XLogP2.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786580
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288359
(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 91659291
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 135786776
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[(3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288335
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746
(5E)-3-ethyl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17276809

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 136712352) is (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1nccc1/C=C1/NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ACDWVTSHDLQCEQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-20-13(8-9-17-20)10-14-15(21)19(16(22)18-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,18,22)/b14-10+.
What are the key properties of (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 136712352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).