2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C14H6F2IN3S — CID 66102329

IUPAC2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F
InChIInChI=1S/C14H6F2IN3S/c15-9-2-1-8(3-7(9)6-18)20-13-4-10(16)11(17)5-12(13)19-14(20)21/h1-5H,(H,19,21)
InChIKeyXRPASYHNXQQRFM-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.44
Rot. Bonds1

About 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 66102329) has the molecular formula C14H6F2IN3S and a molecular weight of 413.19 g/mol. Its IUPAC name is 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID66102329
Molecular FormulaC14H6F2IN3S
Molecular Weight413.19 g/mol
Exact Mass412.93
IUPAC Name2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F
InChIInChI=1S/C14H6F2IN3S/c15-9-2-1-8(3-7(9)6-18)20-13-4-10(16)11(17)5-12(13)19-14(20)21/h1-5H,(H,19,21)
InChIKeyXRPASYHNXQQRFM-UHFFFAOYSA-N
XLogP4.44
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.44
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

5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
2-fluoro-5-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79296191
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099950
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791541
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 66102329) is 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is N#Cc1cc(-n2c(=S)[nH]c3cc(I)c(F)cc32)ccc1F.
What is the InChIKey of 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is XRPASYHNXQQRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F2IN3S/c15-9-2-1-8(3-7(9)6-18)20-13-4-10(16)11(17)5-12(13)19-14(20)21/h1-5H,(H,19,21).
What are the key properties of 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 413.19 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 66102329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).