6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione

C13H10IN3S — CID 66063932

IUPAC6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1ccncc1
InChIInChI=1S/C13H10IN3S/c14-10-1-2-12-11(7-10)16-13(18)17(12)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,18)
InChIKeyDPLVQSZAWSWCCB-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.75
Rot. Bonds2

About 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione

6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66063932) has the molecular formula C13H10IN3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID66063932
Molecular FormulaC13H10IN3S
Molecular Weight367.22 g/mol
Exact Mass366.96
IUPAC Name6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1ccncc1
InChIInChI=1S/C13H10IN3S/c14-10-1-2-12-11(7-10)16-13(18)17(12)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,18)
InChIKeyDPLVQSZAWSWCCB-UHFFFAOYSA-N
XLogP3.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.75
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-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione (CID 66063932) is 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1Cc1ccncc1.
What is the InChIKey of 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is DPLVQSZAWSWCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3S/c14-10-1-2-12-11(7-10)16-13(18)17(12)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,18).
What are the key properties of 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione?
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 367.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66063932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).