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

C12H17N3S — CID 10934575

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline
SMILESCSc1ccc(C)cc1NCC1=NCCN1
InChIInChI=1S/C12H17N3S/c1-9-3-4-11(16-2)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyZVVQFUFKMNLNCB-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.13
Rot. Bonds4

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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline (PubChem CID 10934575) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline
PubChem CID10934575
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline
SMILESCSc1ccc(C)cc1NCC1=NCCN1
InChIInChI=1S/C12H17N3S/c1-9-3-4-11(16-2)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyZVVQFUFKMNLNCB-UHFFFAOYSA-N
XLogP2.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Imidazole-2-methanamine, 4,5-dihydro-N-(2-(methylsulfonyl)phenyl)-
CID 9816461
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfonylaniline
CID 10221005
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
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline;hydrochloride
CID 10379435
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-8-amine
CID 10923927
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanyl-5-(trifluoromethyl)aniline
CID 11034737
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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline (CID 10934575) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline is CSc1ccc(C)cc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline?
The InChIKey is ZVVQFUFKMNLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-3-4-11(16-2)10(7-9)15-8-12-13-5-6-14-12/h3-4,7,15H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methyl-2-methylsulfanylaniline has a molecular weight of 235.36 g/mol, XLogP of 2.13, 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)-5-methyl-2-methylsulfanylaniline is sourced from PubChem (CID 10934575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).