3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione

C14H9F2IN2S — CID 66081726

IUPAC3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESFc1ccc(F)c(Cn2c(=S)[nH]c3cc(I)ccc32)c1
InChIInChI=1S/C14H9F2IN2S/c15-9-1-3-11(16)8(5-9)7-19-13-4-2-10(17)6-12(13)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyLAJVCQXYUDOCPF-UHFFFAOYSA-N
MW402.21 g/mol
LogP4.63
Rot. Bonds2

About 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione

3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66081726) has the molecular formula C14H9F2IN2S and a molecular weight of 402.21 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID66081726
Molecular FormulaC14H9F2IN2S
Molecular Weight402.21 g/mol
Exact Mass401.95
IUPAC Name3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESFc1ccc(F)c(Cn2c(=S)[nH]c3cc(I)ccc32)c1
InChIInChI=1S/C14H9F2IN2S/c15-9-1-3-11(16)8(5-9)7-19-13-4-2-10(17)6-12(13)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyLAJVCQXYUDOCPF-UHFFFAOYSA-N
XLogP4.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 54.63
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

3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
6-bromo-3-[(2,5-difluorophenyl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66087836
3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 63795000
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63379599
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione (CID 66081726) is 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione is Fc1ccc(F)c(Cn2c(=S)[nH]c3cc(I)ccc32)c1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is LAJVCQXYUDOCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IN2S/c15-9-1-3-11(16)8(5-9)7-19-13-4-2-10(17)6-12(13)18-14(19)20/h1-6H,7H2,(H,18,20).
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione?
3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 402.21 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).