6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

C16H15IN2OS — CID 66080882

IUPAC6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C16H15IN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyZDRAUMAPQFAAEO-UHFFFAOYSA-N
MW410.28 g/mol
LogP5.08
Rot. Bonds3

About 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 66080882) has the molecular formula C16H15IN2OS and a molecular weight of 410.28 g/mol. Its IUPAC name is 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
PubChem CID66080882
Molecular FormulaC16H15IN2OS
Molecular Weight410.28 g/mol
Exact Mass409.99
IUPAC Name6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C16H15IN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyZDRAUMAPQFAAEO-UHFFFAOYSA-N
XLogP5.08
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (CID 66080882) is 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is CC(C)Oc1ccc(-n2c(=S)[nH]c3cc(I)ccc32)cc1.
What is the InChIKey of 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is ZDRAUMAPQFAAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2OS/c1-10(2)20-13-6-4-12(5-7-13)19-15-8-3-11(17)9-14(15)18-16(19)21/h3-10H,1-2H3,(H,18,21).
What are the key properties of 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 410.28 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66080882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).