3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline

C14H12FN3S — CID 62874412

IUPAC3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
SMILESCc1ccc2nc(Sc3cc(N)cc(F)c3)[nH]c2c1
InChIInChI=1S/C14H12FN3S/c1-8-2-3-12-13(4-8)18-14(17-12)19-11-6-9(15)5-10(16)7-11/h2-7H,16H2,1H3,(H,17,18)
InChIKeyXWHOJXNSWWPHDE-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.74
Rot. Bonds2

About 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline

3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline (PubChem CID 62874412) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
PubChem CID62874412
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
SMILESCc1ccc2nc(Sc3cc(N)cc(F)c3)[nH]c2c1
InChIInChI=1S/C14H12FN3S/c1-8-2-3-12-13(4-8)18-14(17-12)19-11-6-9(15)5-10(16)7-11/h2-7H,16H2,1H3,(H,17,18)
InChIKeyXWHOJXNSWWPHDE-UHFFFAOYSA-N
XLogP3.74
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-2-amine
CID 62873903
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
5-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-3-amine
CID 62874588
2-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 80892676
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
CID 62875595
(1R)-1-[4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 78951491
[4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-pyridinyl]hydrazine
CID 113368309
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
[2-fluoro-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine
CID 79516723
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-6-methyl-1H-benzimidazole
CID 79734645

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline (CID 62874412) is 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline is Cc1ccc2nc(Sc3cc(N)cc(F)c3)[nH]c2c1.
What is the InChIKey of 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline?
The InChIKey is XWHOJXNSWWPHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-8-2-3-12-13(4-8)18-14(17-12)19-11-6-9(15)5-10(16)7-11/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline?
3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline has a molecular weight of 273.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 62874412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).