[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate

C10H13N3OS — CID 137428890

IUPAC[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate
SMILESC/C(S/C(C)=N/C=O)=C(\C)c1cnc[nH]1
InChIInChI=1S/C10H13N3OS/c1-7(10-4-11-5-12-10)8(2)15-9(3)13-6-14/h4-6H,1-3H3,(H,11,12)/b8-7-,13-9+
InChIKeyHSSVSATVKCKVCR-XTYDYKDCSA-N
MW223.30 g/mol
LogP2.47
Rot. Bonds3

About [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate

[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate (PubChem CID 137428890) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate.

Molecular Properties

Compound Name[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate
PubChem CID137428890
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate
SMILESC/C(S/C(C)=N/C=O)=C(\C)c1cnc[nH]1
InChIInChI=1S/C10H13N3OS/c1-7(10-4-11-5-12-10)8(2)15-9(3)13-6-14/h4-6H,1-3H3,(H,11,12)/b8-7-,13-9+
InChIKeyHSSVSATVKCKVCR-XTYDYKDCSA-N
XLogP2.47
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate 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

5-[(E)-but-2-en-2-yl]-1H-imidazole
CID 15643146
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
1-(1H-imidazol-5-yl)-2-methylpropan-1-one
CID 10197729
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
1-(1H-imidazol-5-yl)pent-4-en-1-one
CID 565715
3-(1H-imidazol-5-yl)-3-oxopropanamide
CID 22924958
3-chloro-1-(1H-imidazol-5-yl)propan-1-one
CID 146026723
5-(1-ethoxyethenyl)-1H-imidazole
CID 67268300
methyl 2-(1H-imidazol-5-yl)-2-oxoacetate
CID 131591777

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate?
The IUPAC name of [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate (CID 137428890) is [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate.
What is the SMILES notation for [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate?
The canonical SMILES for [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate is C/C(S/C(C)=N/C=O)=C(\C)c1cnc[nH]1.
What is the InChIKey of [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate?
The InChIKey is HSSVSATVKCKVCR-XTYDYKDCSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7(10-4-11-5-12-10)8(2)15-9(3)13-6-14/h4-6H,1-3H3,(H,11,12)/b8-7-,13-9+.
What are the key properties of [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate?
[(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate has a molecular weight of 223.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-imidazol-5-yl)but-2-en-2-yl] N-formylethanimidothioate is sourced from PubChem (CID 137428890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).