6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol

C20H18N2S2 — CID 67419716

IUPAC6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
SMILESNc1ccc2c(S)cccc2c1.Nc1ccc2cccc(S)c2c1
InChIInChI=1S/2C10H9NS/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h2*1-6,12H,11H2
InChIKeyJWQCFBPRZVHALB-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.42
Rot. Bonds

About 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol

6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol (PubChem CID 67419716) has the molecular formula C20H18N2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol.

Molecular Properties

Compound Name6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
PubChem CID67419716
Molecular FormulaC20H18N2S2
Molecular Weight350.51 g/mol
Exact Mass350.09
IUPAC Name6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
SMILESNc1ccc2c(S)cccc2c1.Nc1ccc2cccc(S)c2c1
InChIInChI=1S/2C10H9NS/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h2*1-6,12H,11H2
InChIKeyJWQCFBPRZVHALB-UHFFFAOYSA-N
XLogP5.42
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol?
The IUPAC name of 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol (CID 67419716) is 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol.
What is the SMILES notation for 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol?
The canonical SMILES for 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol is Nc1ccc2c(S)cccc2c1.Nc1ccc2cccc(S)c2c1.
What is the InChIKey of 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol?
The InChIKey is JWQCFBPRZVHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NS/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8/h2*1-6,12H,11H2.
What are the key properties of 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol?
6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol has a molecular weight of 350.51 g/mol, XLogP of 5.42, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol is sourced from PubChem (CID 67419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).