4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione

C16H13ClN2S2 — CID 71454322

IUPAC4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione
SMILESCSc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN2S2/c1-21-13-8-4-11(5-9-13)15-14(18-16(20)19-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyVAXDWOGHSOVRRQ-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.78
Rot. Bonds3

About 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione

4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione (PubChem CID 71454322) has the molecular formula C16H13ClN2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione
PubChem CID71454322
Molecular FormulaC16H13ClN2S2
Molecular Weight332.88 g/mol
Exact Mass332.02
IUPAC Name4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione
SMILESCSc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN2S2/c1-21-13-8-4-11(5-9-13)15-14(18-16(20)19-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyVAXDWOGHSOVRRQ-UHFFFAOYSA-N
XLogP5.78
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.78
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione (CID 71454322) is 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione is CSc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is VAXDWOGHSOVRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S2/c1-21-13-8-4-11(5-9-13)15-14(18-16(20)19-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20).
What are the key properties of 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione?
4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 332.88 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 71454322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).