3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione

C14H10FIN2S — CID 66063923

IUPAC3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C14H10FIN2S/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)
InChIKeyUPIOBMQWBOMDMB-UHFFFAOYSA-N
MW384.22 g/mol
LogP4.49
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione

3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66063923) has the molecular formula C14H10FIN2S and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID66063923
Molecular FormulaC14H10FIN2S
Molecular Weight384.22 g/mol
Exact Mass383.96
IUPAC Name3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESFc1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C14H10FIN2S/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)
InChIKeyUPIOBMQWBOMDMB-UHFFFAOYSA-N
XLogP4.49
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315
3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66081726
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178039
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione (CID 66063923) is 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione is Fc1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is UPIOBMQWBOMDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FIN2S/c15-10-3-1-9(2-4-10)8-18-13-6-5-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 384.22 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66063923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).