4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide

C18H21IN2S — CID 68569179

IUPAC4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=NC(c2cccc(C)c2)C(c2cccc(C)c2)N1.I
InChIInChI=1S/C18H20N2S.HI/c1-12-6-4-8-14(10-12)16-17(20-18(19-16)21-3)15-9-5-7-13(2)11-15;/h4-11,16-17H,1-3H3,(H,19,20);1H
InChIKeyDEEIXIRKGAMDRA-UHFFFAOYSA-N
MW424.35 g/mol
LogP5.03
Rot. Bonds2

About 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide

4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (PubChem CID 68569179) has the molecular formula C18H21IN2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.

Molecular Properties

Compound Name4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
PubChem CID68569179
Molecular FormulaC18H21IN2S
Molecular Weight424.35 g/mol
Exact Mass424.05
IUPAC Name4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=NC(c2cccc(C)c2)C(c2cccc(C)c2)N1.I
InChIInChI=1S/C18H20N2S.HI/c1-12-6-4-8-14(10-12)16-17(20-18(19-16)21-3)15-9-5-7-13(2)11-15;/h4-11,16-17H,1-3H3,(H,19,20);1H
InChIKeyDEEIXIRKGAMDRA-UHFFFAOYSA-N
XLogP5.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68569177
(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
CID 68565929
(4R,5S)-4,5-bis(4-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68569928
(4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
CID 68569331
(4S,5R)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 59655518
2-[(3-methylphenyl)methoxymethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567754
2-methyl-3-(3-methylphenyl)piperazine
CID 116829299
(4R,5S)-2-[(4-fluorophenoxy)methyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 59655530
2-[2-[4,5-bis(3-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-bis(3-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 139735098
(4R)-5-methyl-2-[[(4R)-5-methyl-4-(3-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-(3-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 21131604
(5S)-2-(naphthalen-1-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 173481176
(4S,5R)-2-(anthracen-9-ylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 59655433

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The IUPAC name of 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (CID 68569179) is 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.
What is the SMILES notation for 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The canonical SMILES for 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is CSC1=NC(c2cccc(C)c2)C(c2cccc(C)c2)N1.I.
What is the InChIKey of 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The InChIKey is DEEIXIRKGAMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S.HI/c1-12-6-4-8-14(10-12)16-17(20-18(19-16)21-3)15-9-5-7-13(2)11-15;/h4-11,16-17H,1-3H3,(H,19,20);1H.
What are the key properties of 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide has a molecular weight of 424.35 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is sourced from PubChem (CID 68569179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).