4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol

C15H21N3S2 — CID 143926490

IUPAC4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol
SMILESNc1ccc2nc(CCCS)c(CCCCS)nc2c1
InChIInChI=1S/C15H21N3S2/c16-11-6-7-14-15(10-11)18-12(4-1-2-8-19)13(17-14)5-3-9-20/h6-7,10,19-20H,1-5,8-9,16H2
InChIKeyWFIAMFDBZHNSNC-UHFFFAOYSA-N
MW307.49 g/mol
LogP3.33
Rot. Bonds7

About 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol

4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol (PubChem CID 143926490) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol
PubChem CID143926490
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Name4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol
SMILESNc1ccc2nc(CCCS)c(CCCCS)nc2c1
InChIInChI=1S/C15H21N3S2/c16-11-6-7-14-15(10-11)18-12(4-1-2-8-19)13(17-14)5-3-9-20/h6-7,10,19-20H,1-5,8-9,16H2
InChIKeyWFIAMFDBZHNSNC-UHFFFAOYSA-N
XLogP3.33
TPSA51.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol?
The IUPAC name of 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol (CID 143926490) is 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol.
What is the SMILES notation for 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol?
The canonical SMILES for 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol is Nc1ccc2nc(CCCS)c(CCCCS)nc2c1.
What is the InChIKey of 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol?
The InChIKey is WFIAMFDBZHNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c16-11-6-7-14-15(10-11)18-12(4-1-2-8-19)13(17-14)5-3-9-20/h6-7,10,19-20H,1-5,8-9,16H2.
What are the key properties of 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol?
4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol has a molecular weight of 307.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-(3-sulfanylpropyl)quinoxalin-2-yl]butane-1-thiol is sourced from PubChem (CID 143926490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).