N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline

C11H14FN3S — CID 11140345

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline
SMILESCSc1c(F)cccc1NCC1=NCCN1
InChIInChI=1S/C11H14FN3S/c1-16-11-8(12)3-2-4-9(11)15-7-10-13-5-6-14-10/h2-4,15H,5-7H2,1H3,(H,13,14)
InChIKeyQJUBRJKAGWBYDR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.96
Rot. Bonds4

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline (PubChem CID 11140345) has the molecular formula C11H14FN3S and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline
PubChem CID11140345
Molecular FormulaC11H14FN3S
Molecular Weight239.32 g/mol
Exact Mass239.09
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline
SMILESCSc1c(F)cccc1NCC1=NCCN1
InChIInChI=1S/C11H14FN3S/c1-16-11-8(12)3-2-4-9(11)15-7-10-13-5-6-14-10/h2-4,15H,5-7H2,1H3,(H,13,14)
InChIKeyQJUBRJKAGWBYDR-UHFFFAOYSA-N
XLogP1.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline
CID 10934575
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline
CID 11109088
1H-Imidazole-2-methanamine, 4,5-dihydro-N-(2-(methylsulfonyl)phenyl)-
CID 9816461
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
CID 10199335
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
CID 10221004
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-6-methylsulfonylaniline
CID 11058166
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-2-methylsulfonylaniline
CID 11079593
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfonylaniline
CID 11090351
N-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2-(methylthio)aniline
CID 11108001
N-(4-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 11390143
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfonylaniline
CID 11811395
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
CID 22493245

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline (CID 11140345) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline is CSc1c(F)cccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline?
The InChIKey is QJUBRJKAGWBYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3S/c1-16-11-8(12)3-2-4-9(11)15-7-10-13-5-6-14-10/h2-4,15H,5-7H2,1H3,(H,13,14).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline has a molecular weight of 239.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline is sourced from PubChem (CID 11140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).