4-amino-3-nitrobenzenethiol

C6H6N2O2S — CID 11423822

IUPAC4-amino-3-nitrobenzenethiol
SMILESNc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H,7H2
InChIKeyIPNJXBNZEBESNS-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.47
Rot. Bonds1

About 4-amino-3-nitrobenzenethiol

4-amino-3-nitrobenzenethiol (PubChem CID 11423822) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 4-amino-3-nitrobenzenethiol.

Molecular Properties

Compound Name4-amino-3-nitrobenzenethiol
PubChem CID11423822
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name4-amino-3-nitrobenzenethiol
SMILESNc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H,7H2
InChIKeyIPNJXBNZEBESNS-UHFFFAOYSA-N
XLogP1.47
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-3-nitrobenzenethiol 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

pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-chloro-2-nitroaniline
CID 6979
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-hydrazinyl-3-nitrobenzenethiol
CID 130955422
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
2-nitro-5-sulfanylphenol
CID 57204619
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
4-amino-3-nitrobenzonitrile
CID 595901
2,4-dinitroaniline;sulfuric acid
CID 174852217

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrobenzenethiol?
The IUPAC name of 4-amino-3-nitrobenzenethiol (CID 11423822) is 4-amino-3-nitrobenzenethiol.
What is the SMILES notation for 4-amino-3-nitrobenzenethiol?
The canonical SMILES for 4-amino-3-nitrobenzenethiol is Nc1ccc(S)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitrobenzenethiol?
The InChIKey is IPNJXBNZEBESNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H,7H2.
What are the key properties of 4-amino-3-nitrobenzenethiol?
4-amino-3-nitrobenzenethiol has a molecular weight of 170.19 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrobenzenethiol is sourced from PubChem (CID 11423822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).