2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol

C13H12FNS — CID 89189696

IUPAC2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol
SMILESCc1cc(-c2ccc(S)c(N)c2)ccc1F
InChIInChI=1S/C13H12FNS/c1-8-6-9(2-4-11(8)14)10-3-5-13(16)12(15)7-10/h2-7,16H,15H2,1H3
InChIKeyINPRTPSODLPQDT-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.67
Rot. Bonds1

About 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol

2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol (PubChem CID 89189696) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol.

Molecular Properties

Compound Name2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol
PubChem CID89189696
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol
SMILESCc1cc(-c2ccc(S)c(N)c2)ccc1F
InChIInChI=1S/C13H12FNS/c1-8-6-9(2-4-11(8)14)10-3-5-13(16)12(15)7-10/h2-7,16H,15H2,1H3
InChIKeyINPRTPSODLPQDT-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4-(4-fluoro-3-methylphenyl)benzenethiol?
The IUPAC name of 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol (CID 89189696) is 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol.
What is the SMILES notation for 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol?
The canonical SMILES for 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol is Cc1cc(-c2ccc(S)c(N)c2)ccc1F.
What is the InChIKey of 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol?
The InChIKey is INPRTPSODLPQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c1-8-6-9(2-4-11(8)14)10-3-5-13(16)12(15)7-10/h2-7,16H,15H2,1H3.
What are the key properties of 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol?
2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol has a molecular weight of 233.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol is sourced from PubChem (CID 89189696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).