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

C11H15ClFN3S — CID 11097788

IUPACN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride
SMILESCSc1cc(F)ccc1NCC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C11H14FN3S.ClH/c1-16-10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11;/h2-3,6,15H,4-5,7H2,1H3,(H,13,14);1H
InChIKeySHCHZJOLMYMPJI-UHFFFAOYSA-N
MW275.78 g/mol
LogP-2.06
Rot. Bonds4

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

N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride (PubChem CID 11097788) has the molecular formula C11H15ClFN3S and a molecular weight of 275.78 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride
PubChem CID11097788
Molecular FormulaC11H15ClFN3S
Molecular Weight275.78 g/mol
Exact Mass275.07
IUPAC NameN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride
SMILESCSc1cc(F)ccc1NCC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C11H14FN3S.ClH/c1-16-10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11;/h2-3,6,15H,4-5,7H2,1H3,(H,13,14);1H
InChIKeySHCHZJOLMYMPJI-UHFFFAOYSA-N
XLogP-2.06
TPSA41.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-fluoro-2-methylsulfanylaniline chloride
CID 11140346
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline
CID 11097789
N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride
CID 10859075
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 103610599
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
2,4-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651633
2,4-difluoro-N-(quinoxalin-6-ylmethyl)aniline
CID 53299083
4-fluoro-2-methyl-N-(pyridin-4-ylmethyl)aniline
CID 792097
N-(2,4-difluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 23540138
N-(2,2-difluoroethyl)-2,4-difluoroaniline
CID 60922655
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 28879321
1-(2,4-difluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644662

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride (CID 11097788) is N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride is CSc1cc(F)ccc1NCC1=NCC[NH2+]1.[Cl-].
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride?
The InChIKey is SHCHZJOLMYMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3S.ClH/c1-16-10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11;/h2-3,6,15H,4-5,7H2,1H3,(H,13,14);1H.
What are the key properties of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride?
N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride has a molecular weight of 275.78 g/mol, XLogP of -2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline chloride is sourced from PubChem (CID 11097788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).