4,5-diamino-2-fluorobenzenethiol

C6H7FN2S — CID 67979517

IUPAC4,5-diamino-2-fluorobenzenethiol
SMILESNc1cc(F)c(S)cc1N
InChIInChI=1S/C6H7FN2S/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2
InChIKeyXDXXDMWEUROKEA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds

About 4,5-diamino-2-fluorobenzenethiol

4,5-diamino-2-fluorobenzenethiol (PubChem CID 67979517) has the molecular formula C6H7FN2S and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,5-diamino-2-fluorobenzenethiol.

Molecular Properties

Compound Name4,5-diamino-2-fluorobenzenethiol
PubChem CID67979517
Molecular FormulaC6H7FN2S
Molecular Weight158.20 g/mol
Exact Mass158.03
IUPAC Name4,5-diamino-2-fluorobenzenethiol
SMILESNc1cc(F)c(S)cc1N
InChIInChI=1S/C6H7FN2S/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2
InChIKeyXDXXDMWEUROKEA-UHFFFAOYSA-N
XLogP1.28
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4,5-diamino-2-fluorobenzenethiol?
The IUPAC name of 4,5-diamino-2-fluorobenzenethiol (CID 67979517) is 4,5-diamino-2-fluorobenzenethiol.
What is the SMILES notation for 4,5-diamino-2-fluorobenzenethiol?
The canonical SMILES for 4,5-diamino-2-fluorobenzenethiol is Nc1cc(F)c(S)cc1N.
What is the InChIKey of 4,5-diamino-2-fluorobenzenethiol?
The InChIKey is XDXXDMWEUROKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2S/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,8-9H2.
What are the key properties of 4,5-diamino-2-fluorobenzenethiol?
4,5-diamino-2-fluorobenzenethiol has a molecular weight of 158.20 g/mol, XLogP of 1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-fluorobenzenethiol is sourced from PubChem (CID 67979517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).