6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione

C14H11IN2OS — CID 66064722

IUPAC6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cccc(-n2c(=S)[nH]c3cc(I)ccc32)c1
InChIInChI=1S/C14H11IN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyNBUGUZASUJALBL-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.30
Rot. Bonds2

About 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione

6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 66064722) has the molecular formula C14H11IN2OS and a molecular weight of 382.23 g/mol. Its IUPAC name is 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID66064722
Molecular FormulaC14H11IN2OS
Molecular Weight382.23 g/mol
Exact Mass381.96
IUPAC Name6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cccc(-n2c(=S)[nH]c3cc(I)ccc32)c1
InChIInChI=1S/C14H11IN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyNBUGUZASUJALBL-UHFFFAOYSA-N
XLogP4.30
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.30
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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Related Compounds

6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66064909
1-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296550
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
5-iodo-1-(3-methoxyphenyl)benzimidazol-2-amine
CID 66081189
5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 83005907
3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005896
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 107368049
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione (CID 66064722) is 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione is COc1cccc(-n2c(=S)[nH]c3cc(I)ccc32)c1.
What is the InChIKey of 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is NBUGUZASUJALBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)16-14(17)19/h2-8H,1H3,(H,16,19).
What are the key properties of 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione?
6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 382.23 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).