2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride

C12H14Cl2N2S2 — CID 22723473

IUPAC2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride
SMILESCl.Cl.Nc1ccc(-c2ccc(N)c(S)c2)cc1S
InChIInChI=1S/C12H12N2S2.2ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;/h1-6,15-16H,13-14H2;2*1H
InChIKeySZVJVXLOVJBDFI-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.94
Rot. Bonds1

About 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride

2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride (PubChem CID 22723473) has the molecular formula C12H14Cl2N2S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride.

Molecular Properties

Compound Name2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride
PubChem CID22723473
Molecular FormulaC12H14Cl2N2S2
Molecular Weight321.30 g/mol
Exact Mass320.00
IUPAC Name2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride
SMILESCl.Cl.Nc1ccc(-c2ccc(N)c(S)c2)cc1S
InChIInChI=1S/C12H12N2S2.2ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;/h1-6,15-16H,13-14H2;2*1H
InChIKeySZVJVXLOVJBDFI-UHFFFAOYSA-N
XLogP3.94
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.94
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 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride?
The IUPAC name of 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride (CID 22723473) is 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride.
What is the SMILES notation for 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride?
The canonical SMILES for 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride is Cl.Cl.Nc1ccc(-c2ccc(N)c(S)c2)cc1S.
What is the InChIKey of 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride?
The InChIKey is SZVJVXLOVJBDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2.2ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;/h1-6,15-16H,13-14H2;2*1H.
What are the key properties of 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride?
2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride has a molecular weight of 321.30 g/mol, XLogP of 3.94, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3-sulfanylphenyl)benzenethiol;dihydrochloride is sourced from PubChem (CID 22723473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).