ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate

C6H8N2O2S — CID 97050355

IUPACethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)C1=NC(=S)NC1
InChIInChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h2-3H2,1H3,(H,7,11)
InChIKeyMXCCUEOSUJRPDV-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.12
Rot. Bonds2

About ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate

ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate (PubChem CID 97050355) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
PubChem CID97050355
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Nameethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate
SMILESCCOC(=O)C1=NC(=S)NC1
InChIInChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h2-3H2,1H3,(H,7,11)
InChIKeyMXCCUEOSUJRPDV-UHFFFAOYSA-N
XLogP-0.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate 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

ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
CID 123601285
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
CID 91266565
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 4H-triazole-5-carboxylate
CID 97300974
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895
ethyl 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 102424167
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3,5-dioxo-1,2,6,7-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 71682289
ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
CID 15134949
ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 99990033
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate?
The IUPAC name of ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate (CID 97050355) is ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate is CCOC(=O)C1=NC(=S)NC1.
What is the InChIKey of ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate?
The InChIKey is MXCCUEOSUJRPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h2-3H2,1H3,(H,7,11).
What are the key properties of ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate?
ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate has a molecular weight of 172.21 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-1,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 97050355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).