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

C11H14ClN3S — CID 11109088

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccc(Cl)cc1NCC1=NCCN1
InChIInChI=1S/C11H14ClN3S/c1-16-10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyZHDIISZEXUGDAJ-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.48
Rot. Bonds4

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline (PubChem CID 11109088) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline
PubChem CID11109088
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline
SMILESCSc1ccc(Cl)cc1NCC1=NCCN1
InChIInChI=1S/C11H14ClN3S/c1-16-10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyZHDIISZEXUGDAJ-UHFFFAOYSA-N
XLogP2.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
CID 9947861
N-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2-(methylthio)aniline
CID 11108001
n-(4,5-Dihydro-1h-imidazol-2-ylmethyl)-2-(methylsulfinyl)aniline hydrochloride salt
CID 45260703
4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
CID 10916464
N-[4-Fluoro-2-(methylthio)phenyl]-4,5-dihydro-1H-imidazole-2-methanamine
CID 11097789
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfanylaniline
CID 11140345
N-[5-Fluoro-2-(methylthio)phenyl]-4,5-dihydro-1H-imidazole-2-methanamine
CID 11140347
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride
CID 45260704
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline;hydrochloride
CID 45264581
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfanylaniline;hydrochloride
CID 45264638
Dazolicine
CID 68810
1H-Imidazol-2-amine, 4,5-dihydro-N-(5-chloro-2-(methylthio)phenyl)-, monomethanesulfonate
CID 3042096

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline (CID 11109088) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline is CSc1ccc(Cl)cc1NCC1=NCCN1.
What is the InChIKey of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline?
The InChIKey is ZHDIISZEXUGDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-16-10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline has a molecular weight of 255.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline is sourced from PubChem (CID 11109088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).