ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate

C8H11N3OS — CID 142092680

IUPACethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate
SMILES[H]/N=C(\SC=C)C(O)Cn1ccnc1
InChIInChI=1S/C8H11N3OS/c1-2-13-8(9)7(12)5-11-4-3-10-6-11/h2-4,6-7,9,12H,1,5H2/b9-8-
InChIKeyKXZBLELZCRMENP-HJWRWDBZSA-N
MW197.26 g/mol
LogP1.10
Rot. Bonds4

About ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate

ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate (PubChem CID 142092680) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate.

Molecular Properties

Compound Nameethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate
PubChem CID142092680
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Nameethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate
SMILES[H]/N=C(\SC=C)C(O)Cn1ccnc1
InChIInChI=1S/C8H11N3OS/c1-2-13-8(9)7(12)5-11-4-3-10-6-11/h2-4,6-7,9,12H,1,5H2/b9-8-
InChIKeyKXZBLELZCRMENP-HJWRWDBZSA-N
XLogP1.10
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate?
The IUPAC name of ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate (CID 142092680) is ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate.
What is the SMILES notation for ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate?
The canonical SMILES for ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate is [H]/N=C(\SC=C)C(O)Cn1ccnc1.
What is the InChIKey of ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate?
The InChIKey is KXZBLELZCRMENP-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-2-13-8(9)7(12)5-11-4-3-10-6-11/h2-4,6-7,9,12H,1,5H2/b9-8-.
What are the key properties of ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate?
ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate has a molecular weight of 197.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-hydroxy-3-imidazol-1-ylpropanimidothioate is sourced from PubChem (CID 142092680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).