3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate

C10H7N2O2S- — CID 7063948

IUPAC3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESO=C([O-])c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-9(14)8-6-11-10(15)12(8)7-4-2-1-3-5-7/h1-6H,(H,11,15)(H,13,14)/p-1
InChIKeyYXIZTCTXXDBABW-UHFFFAOYSA-M
MW219.25 g/mol
LogP0.90
Rot. Bonds2

About 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate

3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate (PubChem CID 7063948) has the molecular formula C10H7N2O2S- and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
PubChem CID7063948
Molecular FormulaC10H7N2O2S-
Molecular Weight219.25 g/mol
Exact Mass219.02
IUPAC Name3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESO=C([O-])c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-9(14)8-6-11-10(15)12(8)7-4-2-1-3-5-7/h1-6H,(H,11,15)(H,13,14)/p-1
InChIKeyYXIZTCTXXDBABW-UHFFFAOYSA-M
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.90
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

azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
(4-phenylpiperazin-1-yl)-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 46652337
N-(3-fluorophenyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 29371383
2,3-dihydroindol-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18165364
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 97033158
N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610
3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82396622
N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24544737
benzyl 2-[(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)amino]acetate
CID 27711356
N-methyl-N-(oxolan-3-yl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102559760
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 99701118
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate?
The IUPAC name of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate (CID 7063948) is 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate?
The canonical SMILES for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate is O=C([O-])c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate?
The InChIKey is YXIZTCTXXDBABW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O2S/c13-9(14)8-6-11-10(15)12(8)7-4-2-1-3-5-7/h1-6H,(H,11,15)(H,13,14)/p-1.
What are the key properties of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate?
3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate has a molecular weight of 219.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate is sourced from PubChem (CID 7063948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).