(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride

C23H23ClN2S — CID 68565929

IUPAC(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCc1cccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c1.Cl
InChIInChI=1S/C23H22N2S.ClH/c1-17-9-8-10-18(15-17)16-26-23-24-21(19-11-4-2-5-12-19)22(25-23)20-13-6-3-7-14-20;/h2-15,21-22H,16H2,1H3,(H,24,25);1H/t21-,22+;
InChIKeyIVAQSZJKRYTIHS-WHXBIKBMSA-N
MW394.97 g/mol
LogP6.09
Rot. Bonds4

About (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride

(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 68565929) has the molecular formula C23H23ClN2S and a molecular weight of 394.97 g/mol. Its IUPAC name is (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID68565929
Molecular FormulaC23H23ClN2S
Molecular Weight394.97 g/mol
Exact Mass394.13
IUPAC Name(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCc1cccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c1.Cl
InChIInChI=1S/C23H22N2S.ClH/c1-17-9-8-10-18(15-17)16-26-23-24-21(19-11-4-2-5-12-19)22(25-23)20-13-6-3-7-14-20;/h2-15,21-22H,16H2,1H3,(H,24,25);1H/t21-,22+;
InChIKeyIVAQSZJKRYTIHS-WHXBIKBMSA-N
XLogP6.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (CID 68565929) is (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride is Cc1cccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c1.Cl.
What is the InChIKey of (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is IVAQSZJKRYTIHS-WHXBIKBMSA-N. The full InChI is InChI=1S/C23H22N2S.ClH/c1-17-9-8-10-18(15-17)16-26-23-24-21(19-11-4-2-5-12-19)22(25-23)20-13-6-3-7-14-20;/h2-15,21-22H,16H2,1H3,(H,24,25);1H/t21-,22+;.
What are the key properties of (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
(4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 68565929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).