2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol

C21H16IN3S — CID 146441256

IUPAC2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol
SMILESCc1ccc(-c2nc(-c3cccc(I)c3)c(-c3ccncc3)[nH]2)c(S)c1
InChIInChI=1S/C21H16IN3S/c1-13-5-6-17(18(26)11-13)21-24-19(14-7-9-23-10-8-14)20(25-21)15-3-2-4-16(22)12-15/h2-12,26H,1H3,(H,24,25)
InChIKeyAGMYPMOKBDMHGJ-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.01
Rot. Bonds3

About 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol

2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol (PubChem CID 146441256) has the molecular formula C21H16IN3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol.

Molecular Properties

Compound Name2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol
PubChem CID146441256
Molecular FormulaC21H16IN3S
Molecular Weight469.35 g/mol
Exact Mass469.01
IUPAC Name2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol
SMILESCc1ccc(-c2nc(-c3cccc(I)c3)c(-c3ccncc3)[nH]2)c(S)c1
InChIInChI=1S/C21H16IN3S/c1-13-5-6-17(18(26)11-13)21-24-19(14-7-9-23-10-8-14)20(25-21)15-3-2-4-16(22)12-15/h2-12,26H,1H3,(H,24,25)
InChIKeyAGMYPMOKBDMHGJ-UHFFFAOYSA-N
XLogP6.01
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol?
The IUPAC name of 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol (CID 146441256) is 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol.
What is the SMILES notation for 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol?
The canonical SMILES for 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol is Cc1ccc(-c2nc(-c3cccc(I)c3)c(-c3ccncc3)[nH]2)c(S)c1.
What is the InChIKey of 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol?
The InChIKey is AGMYPMOKBDMHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3S/c1-13-5-6-17(18(26)11-13)21-24-19(14-7-9-23-10-8-14)20(25-21)15-3-2-4-16(22)12-15/h2-12,26H,1H3,(H,24,25).
What are the key properties of 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol?
2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol has a molecular weight of 469.35 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-iodophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methylbenzenethiol is sourced from PubChem (CID 146441256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).