3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol

C10H10FNS — CID 169486528

IUPAC3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
SMILESCc1cc(F)c(C#CCS)cc1N
InChIInChI=1S/C10H10FNS/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6,13H,4,12H2,1H3
InChIKeyWSZXSXWIKBWTJL-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.00
Rot. Bonds

About 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol

3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol (PubChem CID 169486528) has the molecular formula C10H10FNS and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
PubChem CID169486528
Molecular FormulaC10H10FNS
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
SMILESCc1cc(F)c(C#CCS)cc1N
InChIInChI=1S/C10H10FNS/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6,13H,4,12H2,1H3
InChIKeyWSZXSXWIKBWTJL-UHFFFAOYSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-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-(5-amino-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169485056
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
4-fluoro-6-methylbenzene-1,3-diamine;hydrate
CID 141142247
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486185
3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
CID 169487636
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
CID 169487656
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol (CID 169486528) is 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol is Cc1cc(F)c(C#CCS)cc1N.
What is the InChIKey of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol?
The InChIKey is WSZXSXWIKBWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNS/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6,13H,4,12H2,1H3.
What are the key properties of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol?
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol has a molecular weight of 195.26 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).