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

C10H8N2OS — CID 82396622

IUPAC3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H8N2OS/c13-7-9-6-11-10(14)12(9)8-4-2-1-3-5-8/h1-7H,(H,11,14)
InChIKeyGWZGREQYMFMGBG-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.35
Rot. Bonds2

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

3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82396622) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82396622
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H8N2OS/c13-7-9-6-11-10(14)12(9)8-4-2-1-3-5-8/h1-7H,(H,11,14)
InChIKeyGWZGREQYMFMGBG-UHFFFAOYSA-N
XLogP2.35
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-oxazol-3-yl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 96622827
3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 7063948
4-(aminomethyl)-3-phenyl-1H-imidazole-2-thione
CID 82506959
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
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
5-(hydroxymethyl)-1-phenylpyrrole-2-carbaldehyde
CID 142730846
2,3-dihydroindol-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18165364
N-(3-fluorophenyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 29371383
[(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-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
CID 14201302

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82396622) is 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is O=Cc1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is GWZGREQYMFMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-7-9-6-11-10(14)12(9)8-4-2-1-3-5-8/h1-7H,(H,11,14).
What are the key properties of 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 204.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82396622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).