[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine

C13H16N4S — CID 114000829

IUPAC[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine
SMILESNCc1cc2c(nc1Sc1ncc[nH]1)CCCC2
InChIInChI=1S/C13H16N4S/c14-8-10-7-9-3-1-2-4-11(9)17-12(10)18-13-15-5-6-16-13/h5-7H,1-4,8,14H2,(H,15,16)
InChIKeyJEIKWYAYYZDQHI-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.29
Rot. Bonds3

About [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine

[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine (PubChem CID 114000829) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine
PubChem CID114000829
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine
SMILESNCc1cc2c(nc1Sc1ncc[nH]1)CCCC2
InChIInChI=1S/C13H16N4S/c14-8-10-7-9-3-1-2-4-11(9)17-12(10)18-13-15-5-6-16-13/h5-7H,1-4,8,14H2,(H,15,16)
InChIKeyJEIKWYAYYZDQHI-UHFFFAOYSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine?
The IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine (CID 114000829) is [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine.
What is the SMILES notation for [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine?
The canonical SMILES for [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine is NCc1cc2c(nc1Sc1ncc[nH]1)CCCC2.
What is the InChIKey of [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine?
The InChIKey is JEIKWYAYYZDQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c14-8-10-7-9-3-1-2-4-11(9)17-12(10)18-13-15-5-6-16-13/h5-7H,1-4,8,14H2,(H,15,16).
What are the key properties of [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine?
[2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine has a molecular weight of 260.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine is sourced from PubChem (CID 114000829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).