N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline

C13H17N3S — CID 114527448

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCCc2nccn2C)cc1
InChIInChI=1S/C13H17N3S/c1-16-10-9-15-13(16)7-8-14-11-3-5-12(17-2)6-4-11/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyQPKMXKVYWGHDAW-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.80
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline

N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline (PubChem CID 114527448) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
PubChem CID114527448
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCCc2nccn2C)cc1
InChIInChI=1S/C13H17N3S/c1-16-10-9-15-13(16)7-8-14-11-3-5-12(17-2)6-4-11/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyQPKMXKVYWGHDAW-UHFFFAOYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511
4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527491
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
5-fluoro-6-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-amine
CID 103644661
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527460
4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527453
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline (CID 114527448) is N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline is CSc1ccc(NCCc2nccn2C)cc1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline?
The InChIKey is QPKMXKVYWGHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16-10-9-15-13(16)7-8-14-11-3-5-12(17-2)6-4-11/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline?
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline has a molecular weight of 247.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline is sourced from PubChem (CID 114527448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).