bis(4-aminobenzenethiol);benzene

C18H20N2S2 — CID 159139687

IUPACbis(4-aminobenzenethiol);benzene
SMILESNc1ccc(S)cc1.Nc1ccc(S)cc1.c1ccccc1
InChIInChI=1S/2C6H7NS.C6H6/c2*7-5-1-3-6(8)4-2-5;1-2-4-6-5-3-1/h2*1-4,8H,7H2;1-6H
InChIKeyAFWSJQZBTDZETP-UHFFFAOYSA-N
MW328.51 g/mol
LogP4.80
Rot. Bonds

About bis(4-aminobenzenethiol);benzene

bis(4-aminobenzenethiol);benzene (PubChem CID 159139687) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is bis(4-aminobenzenethiol);benzene.

Molecular Properties

Compound Namebis(4-aminobenzenethiol);benzene
PubChem CID159139687
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Namebis(4-aminobenzenethiol);benzene
SMILESNc1ccc(S)cc1.Nc1ccc(S)cc1.c1ccccc1
InChIInChI=1S/2C6H7NS.C6H6/c2*7-5-1-3-6(8)4-2-5;1-2-4-6-5-3-1/h2*1-4,8H,7H2;1-6H
InChIKeyAFWSJQZBTDZETP-UHFFFAOYSA-N
XLogP4.80
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.80
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'}

Analyze bis(4-aminobenzenethiol);benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminobenzenethiol
CID 159011943
aniline;bis(4-sulfanylphenyl)methanone
CID 18508820
4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
CID 89165670
CID 57424296
CID 57424296
aniline;methylphosphane
CID 142605603
benzenethiol;methanamine
CID 174416805
benzene-1,4-diamine;methane
CID 158825195
benzene-1,4-diamine;nickel
CID 87271840
4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol
CID 142806771
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637
CID 175237801
CID 175237801

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzenethiol);benzene?
The IUPAC name of bis(4-aminobenzenethiol);benzene (CID 159139687) is bis(4-aminobenzenethiol);benzene.
What is the SMILES notation for bis(4-aminobenzenethiol);benzene?
The canonical SMILES for bis(4-aminobenzenethiol);benzene is Nc1ccc(S)cc1.Nc1ccc(S)cc1.c1ccccc1.
What is the InChIKey of bis(4-aminobenzenethiol);benzene?
The InChIKey is AFWSJQZBTDZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NS.C6H6/c2*7-5-1-3-6(8)4-2-5;1-2-4-6-5-3-1/h2*1-4,8H,7H2;1-6H.
What are the key properties of bis(4-aminobenzenethiol);benzene?
bis(4-aminobenzenethiol);benzene has a molecular weight of 328.51 g/mol, XLogP of 4.80, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzenethiol);benzene is sourced from PubChem (CID 159139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).