N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline

C11H13N3S — CID 62763159

IUPACN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C11H13N3S/c1-15-11-4-2-9(3-5-11)13-7-10-6-12-8-14-10/h2-6,8,13H,7H2,1H3,(H,12,14)
InChIKeyJVDWAWOKZACGMG-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.74
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline

N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline (PubChem CID 62763159) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
PubChem CID62763159
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC NameN-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C11H13N3S/c1-15-11-4-2-9(3-5-11)13-7-10-6-12-8-14-10/h2-6,8,13H,7H2,1H3,(H,12,14)
InChIKeyJVDWAWOKZACGMG-UHFFFAOYSA-N
XLogP2.74
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43722371
4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761547
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
CID 62763178
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
N-(1H-imidazol-5-ylmethyl)-4-pentylaniline
CID 55109450
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
3-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 24945906
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
3-fluoro-N-(1H-imidazol-5-ylmethyl)-2-methylaniline
CID 62762313
N-[2-fluoro-5-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761228
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline (CID 62763159) is N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline is CSc1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline?
The InChIKey is JVDWAWOKZACGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-15-11-4-2-9(3-5-11)13-7-10-6-12-8-14-10/h2-6,8,13H,7H2,1H3,(H,12,14).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline?
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline has a molecular weight of 219.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline is sourced from PubChem (CID 62763159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).