3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol

C9H9F2NS — CID 169455202

IUPAC3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
SMILESNc1c(F)cc(F)cc1C=CCS
InChIInChI=1S/C9H9F2NS/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3,12H2
InChIKeyHKKGJASFNADGMS-UHFFFAOYSA-N
MW201.24 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol

3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol (PubChem CID 169455202) has the molecular formula C9H9F2NS and a molecular weight of 201.24 g/mol. Its IUPAC name is 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
PubChem CID169455202
Molecular FormulaC9H9F2NS
Molecular Weight201.24 g/mol
Exact Mass201.04
IUPAC Name3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
SMILESNc1c(F)cc(F)cc1C=CCS
InChIInChI=1S/C9H9F2NS/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3,12H2
InChIKeyHKKGJASFNADGMS-UHFFFAOYSA-N
XLogP2.49
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 52.49
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'}

Analyze 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol 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

3-(2-amino-3,5-difluorophenyl)prop-2-en-1-ol
CID 169453366
4-(2-amino-3,5-difluorophenyl)but-3-en-1-ol
CID 170476606
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
CID 169456240
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane
CID 145496534
5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455019
2-(3-bromoprop-1-enyl)-4-chloro-6-fluoroaniline
CID 169475530
3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
CID 170497391
[4-fluoro-2-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455018
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
CID 169455152
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol (CID 169455202) is 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol is Nc1c(F)cc(F)cc1C=CCS.
What is the InChIKey of 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol?
The InChIKey is HKKGJASFNADGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NS/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3,12H2.
What are the key properties of 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol?
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol has a molecular weight of 201.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).