ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate

C14H16N2O2S — CID 1201653

IUPACethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-18-13(17)12-9-15-14(19)16(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyURUAOABMVSHWSB-JTQLQIEISA-N
MW276.36 g/mol
LogP3.33
Rot. Bonds4

About ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate

ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate (PubChem CID 1201653) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
PubChem CID1201653
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-18-13(17)12-9-15-14(19)16(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyURUAOABMVSHWSB-JTQLQIEISA-N
XLogP3.33
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 64864135
ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 71117794
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
CID 83417548
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate (CID 1201653) is ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate is CCOC(=O)c1c[nH]c(=S)n1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The InChIKey is URUAOABMVSHWSB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-18-13(17)12-9-15-14(19)16(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate is sourced from PubChem (CID 1201653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).