3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione

C14H9Cl2IN2S — CID 104727527

IUPAC3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1Cl
InChIInChI=1S/C14H9Cl2IN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(17)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyPKXPUAVMUPETAE-UHFFFAOYSA-N
MW435.12 g/mol
LogP5.91
Rot. Bonds1

About 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione

3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 104727527) has the molecular formula C14H9Cl2IN2S and a molecular weight of 435.12 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID104727527
Molecular FormulaC14H9Cl2IN2S
Molecular Weight435.12 g/mol
Exact Mass433.89
IUPAC Name3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1Cl
InChIInChI=1S/C14H9Cl2IN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(17)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyPKXPUAVMUPETAE-UHFFFAOYSA-N
XLogP5.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.12
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 66080924
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66064909
3-(2,5-dichloro-4-methylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 104727531
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
CID 66064722
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione (CID 104727527) is 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione is Cc1cc(Cl)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is PKXPUAVMUPETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2IN2S/c1-7-4-10(16)13(6-9(7)15)19-12-3-2-8(17)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione?
3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 435.12 g/mol, XLogP of 5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 104727527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).