N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine

C12H15N3S — CID 107783150

IUPACN-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-2-13-9-10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-8,13H,2,9H2,1H3,(H,14,15)
InChIKeyDLXKNJYQEFFKLE-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.67
Rot. Bonds5

About N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine

N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 107783150) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID107783150
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC NameN-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Sc1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-2-13-9-10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-8,13H,2,9H2,1H3,(H,14,15)
InChIKeyDLXKNJYQEFFKLE-UHFFFAOYSA-N
XLogP2.67
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63805494
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
2-(2-methylphenyl)sulfanyl-1H-imidazole
CID 67575257
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 114001114
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 107780639
N-[[2-(1H-imidazol-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 107783164
2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257
N-[[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]ethanamine
CID 102926107
2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63807968

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine (CID 107783150) is N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccccc1Sc1ncc[nH]1.
What is the InChIKey of N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is DLXKNJYQEFFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-13-9-10-5-3-4-6-11(10)16-12-14-7-8-15-12/h3-8,13H,2,9H2,1H3,(H,14,15).
What are the key properties of N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 233.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107783150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).