4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione

C16H14N2S2 — CID 5376502

IUPAC4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione
SMILESCSC1=NC(=S)NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2S2/c1-20-14-16(18-15(19)17-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19)
InChIKeyKKMRFVZTTDNGEJ-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.58
Rot. Bonds2

About 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione

4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione (PubChem CID 5376502) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione
PubChem CID5376502
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione
SMILESCSC1=NC(=S)NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2S2/c1-20-14-16(18-15(19)17-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19)
InChIKeyKKMRFVZTTDNGEJ-UHFFFAOYSA-N
XLogP3.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione?
The IUPAC name of 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione (CID 5376502) is 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione?
The canonical SMILES for 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione is CSC1=NC(=S)NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione?
The InChIKey is KKMRFVZTTDNGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c1-20-14-16(18-15(19)17-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,18,19).
What are the key properties of 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione?
4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione has a molecular weight of 298.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5,5-diphenyl-1H-imidazole-2-thione is sourced from PubChem (CID 5376502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).