(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

C13H18N4O2S — CID 6209982

IUPAC(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2cn(C)nc2C)NC1=S
InChIInChI=1S/C13H18N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)17(13(20)14-11)5-4-6-19-3/h7-8H,4-6H2,1-3H3,(H,14,20)/b11-7+
InChIKeyKOEFAMSUDPPEMT-YRNVUSSQSA-N
MW294.38 g/mol
LogP0.82
Rot. Bonds5

About (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 6209982) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID6209982
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2cn(C)nc2C)NC1=S
InChIInChI=1S/C13H18N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)17(13(20)14-11)5-4-6-19-3/h7-8H,4-6H2,1-3H3,(H,14,20)/b11-7+
InChIKeyKOEFAMSUDPPEMT-YRNVUSSQSA-N
XLogP0.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-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)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
(5Z)-3-(3-ethoxypropyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98630242
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547271
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(3-ethoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 24510307
(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547236
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 6209982) is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2cn(C)nc2C)NC1=S.
What is the InChIKey of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KOEFAMSUDPPEMT-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)17(13(20)14-11)5-4-6-19-3/h7-8H,4-6H2,1-3H3,(H,14,20)/b11-7+.
What are the key properties of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 294.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6209982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).