6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole

C23H20I2N2OS — CID 89343272

IUPAC6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(CI)c3)nc3ccc(CI)cc32)cc1
InChIInChI=1S/C23H20I2N2OS/c1-28-20-8-6-19(7-9-20)27-22-12-17(14-25)5-10-21(22)26-23(27)29-15-18-4-2-3-16(11-18)13-24/h2-12H,13-15H2,1H3
InChIKeyYYLZIUBUHSCWMO-UHFFFAOYSA-N
MW626.30 g/mol
LogP7.20
Rot. Bonds7

About 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole

6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole (PubChem CID 89343272) has the molecular formula C23H20I2N2OS and a molecular weight of 626.30 g/mol. Its IUPAC name is 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
PubChem CID89343272
Molecular FormulaC23H20I2N2OS
Molecular Weight626.30 g/mol
Exact Mass625.94
IUPAC Name6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(SCc3cccc(CI)c3)nc3ccc(CI)cc32)cc1
InChIInChI=1S/C23H20I2N2OS/c1-28-20-8-6-19(7-9-20)27-22-12-17(14-25)5-10-21(22)26-23(27)29-15-18-4-2-3-16(11-18)13-24/h2-12H,13-15H2,1H3
InChIKeyYYLZIUBUHSCWMO-UHFFFAOYSA-N
XLogP7.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.30
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
CID 89343110
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691
5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343122
1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
CID 143210390
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
1-(4-ethoxyphenyl)-2,6-bis(iodomethyl)benzimidazole
CID 89343171
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562

Frequently Asked Questions

What is the IUPAC name of 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole (CID 89343272) is 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(SCc3cccc(CI)c3)nc3ccc(CI)cc32)cc1.
What is the InChIKey of 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is YYLZIUBUHSCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20I2N2OS/c1-28-20-8-6-19(7-9-20)27-22-12-17(14-25)5-10-21(22)26-23(27)29-15-18-4-2-3-16(11-18)13-24/h2-12H,13-15H2,1H3.
What are the key properties of 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 626.30 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 89343272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).