N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride

C11H16ClN3OS — CID 45260703

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride
SMILESCS(=O)c1ccccc1NCC1=NCCN1.Cl
InChIInChI=1S/C11H15N3OS.ClH/c1-16(15)10-5-3-2-4-9(10)14-8-11-12-6-7-13-11;/h2-5,14H,6-8H2,1H3,(H,12,13);1H
InChIKeyCLJWUQUYJYUFLN-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.26
Rot. Bonds4

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride (PubChem CID 45260703) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride
PubChem CID45260703
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride
SMILESCS(=O)c1ccccc1NCC1=NCCN1.Cl
InChIInChI=1S/C11H15N3OS.ClH/c1-16(15)10-5-3-2-4-9(10)14-8-11-12-6-7-13-11;/h2-5,14H,6-8H2,1H3,(H,12,13);1H
InChIKeyCLJWUQUYJYUFLN-UHFFFAOYSA-N
XLogP1.26
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.26
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
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
CID 9947861
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)-5-methyl-2-methylsulfonylaniline
CID 10221005
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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfonylaniline
CID 11811395

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride (CID 45260703) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride is CS(=O)c1ccccc1NCC1=NCCN1.Cl.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride?
The InChIKey is CLJWUQUYJYUFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS.ClH/c1-16(15)10-5-3-2-4-9(10)14-8-11-12-6-7-13-11;/h2-5,14H,6-8H2,1H3,(H,12,13);1H.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride has a molecular weight of 273.79 g/mol, XLogP of 1.26, 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)-2-methylsulfinylaniline;hydrochloride is sourced from PubChem (CID 45260703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).