S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine

C15H14FN3S — CID 143933011

IUPACS-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine
SMILESCc1cc(SN)ccc1-n1c(C)nc2ccc(F)cc21
InChIInChI=1S/C15H14FN3S/c1-9-7-12(20-17)4-6-14(9)19-10(2)18-13-5-3-11(16)8-15(13)19/h3-8H,17H2,1-2H3
InChIKeyXKBNHGAYIFIRCL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.75
Rot. Bonds2

About S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine

S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine (PubChem CID 143933011) has the molecular formula C15H14FN3S and a molecular weight of 287.36 g/mol. Its IUPAC name is S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine
PubChem CID143933011
Molecular FormulaC15H14FN3S
Molecular Weight287.36 g/mol
Exact Mass287.09
IUPAC NameS-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine
SMILESCc1cc(SN)ccc1-n1c(C)nc2ccc(F)cc21
InChIInChI=1S/C15H14FN3S/c1-9-7-12(20-17)4-6-14(9)19-10(2)18-13-5-3-11(16)8-15(13)19/h3-8H,17H2,1-2H3
InChIKeyXKBNHGAYIFIRCL-UHFFFAOYSA-N
XLogP3.75
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-methyl-1-phenylbenzimidazole
CID 25216870
3-(2-bromo-4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82769925
2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole
CID 63547408
3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770415
3-methyl-4-(2-methylbenzimidazol-1-yl)aniline
CID 82513326
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzonitrile
CID 83418617
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate
CID 91048066
6-chloro-2-(1-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 115470923
2-(chloromethyl)-5-fluoro-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660513
1-(4-fluoro-2-nitrophenyl)-2-methylbenzimidazole
CID 79752931
6-fluoro-1-(3-fluoro-5-methylphenyl)benzimidazol-2-amine
CID 79049822
1-(2-chloro-5-methylphenyl)-6-fluorobenzimidazol-2-amine
CID 107637274

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine?
The IUPAC name of S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine (CID 143933011) is S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine?
The canonical SMILES for S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine is Cc1cc(SN)ccc1-n1c(C)nc2ccc(F)cc21.
What is the InChIKey of S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine?
The InChIKey is XKBNHGAYIFIRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3S/c1-9-7-12(20-17)4-6-14(9)19-10(2)18-13-5-3-11(16)8-15(13)19/h3-8H,17H2,1-2H3.
What are the key properties of S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine?
S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine has a molecular weight of 287.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine is sourced from PubChem (CID 143933011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).