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

C18H21IN2S — CID 68569331

IUPAC(4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=N[C@@H](c2ccccc2C)[C@@H](c2ccccc2C)N1.I
InChIInChI=1S/C18H20N2S.HI/c1-12-8-4-6-10-14(12)16-17(20-18(19-16)21-3)15-11-7-5-9-13(15)2;/h4-11,16-17H,1-3H3,(H,19,20);1H/t16-,17+;
InChIKeyISPFCEBXSPKASU-OKZTUQRJSA-N
MW424.35 g/mol
LogP5.03
Rot. Bonds2

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

(4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (PubChem CID 68569331) has the molecular formula C18H21IN2S and a molecular weight of 424.35 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
PubChem CID68569331
Molecular FormulaC18H21IN2S
Molecular Weight424.35 g/mol
Exact Mass424.05
IUPAC Name(4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
SMILESCSC1=N[C@@H](c2ccccc2C)[C@@H](c2ccccc2C)N1.I
InChIInChI=1S/C18H20N2S.HI/c1-12-8-4-6-10-14(12)16-17(20-18(19-16)21-3)15-11-7-5-9-13(15)2;/h4-11,16-17H,1-3H3,(H,19,20);1H/t16-,17+;
InChIKeyISPFCEBXSPKASU-OKZTUQRJSA-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'}

Analyze (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The IUPAC name of (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide (CID 68569331) is (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide.
What is the SMILES notation for (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The canonical SMILES for (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is CSC1=N[C@@H](c2ccccc2C)[C@@H](c2ccccc2C)N1.I.
What is the InChIKey of (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
The InChIKey is ISPFCEBXSPKASU-OKZTUQRJSA-N. The full InChI is InChI=1S/C18H20N2S.HI/c1-12-8-4-6-10-14(12)16-17(20-18(19-16)21-3)15-11-7-5-9-13(15)2;/h4-11,16-17H,1-3H3,(H,19,20);1H/t16-,17+;.
What are the key properties of (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide?
(4S,5R)-4,5-bis(2-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 (4S,5R)-4,5-bis(2-methylphenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide is sourced from PubChem (CID 68569331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).