2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine

C14H17N3S — CID 114187277

IUPAC2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine
SMILESC=CCSCCNCc1cnc2ccccc2n1
InChIInChI=1S/C14H17N3S/c1-2-8-18-9-7-15-10-12-11-16-13-5-3-4-6-14(13)17-12/h2-6,11,15H,1,7-10H2
InChIKeyVPYNYAPBDWDQEK-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.64
Rot. Bonds7

About 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine

2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine (PubChem CID 114187277) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine
PubChem CID114187277
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine
SMILESC=CCSCCNCc1cnc2ccccc2n1
InChIInChI=1S/C14H17N3S/c1-2-8-18-9-7-15-10-12-11-16-13-5-3-4-6-14(13)17-12/h2-6,11,15H,1,7-10H2
InChIKeyVPYNYAPBDWDQEK-UHFFFAOYSA-N
XLogP2.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine?
The IUPAC name of 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine (CID 114187277) is 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine is C=CCSCCNCc1cnc2ccccc2n1.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine?
The InChIKey is VPYNYAPBDWDQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-8-18-9-7-15-10-12-11-16-13-5-3-4-6-14(13)17-12/h2-6,11,15H,1,7-10H2.
What are the key properties of 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine?
2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine has a molecular weight of 259.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-(quinoxalin-2-ylmethyl)ethanamine is sourced from PubChem (CID 114187277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).