3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol

C11H15F2NS — CID 115225126

IUPAC3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
SMILESFc1ccc(CCNCCCS)c(F)c1
InChIInChI=1S/C11H15F2NS/c12-10-3-2-9(11(13)8-10)4-6-14-5-1-7-15/h2-3,8,14-15H,1,4-7H2
InChIKeyNBUPZMUXWKIQFF-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.42
Rot. Bonds6

About 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol

3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol (PubChem CID 115225126) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
PubChem CID115225126
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
SMILESFc1ccc(CCNCCCS)c(F)c1
InChIInChI=1S/C11H15F2NS/c12-10-3-2-9(11(13)8-10)4-6-14-5-1-7-15/h2-3,8,14-15H,1,4-7H2
InChIKeyNBUPZMUXWKIQFF-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(2,4-difluorophenyl)ethylamino]propane-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

N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
N'-[2-(2,4-difluorophenyl)ethyl]methanediamine
CID 115226055
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
CID 115241335
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109
N-[2-(2,4-difluorophenyl)ethyl]-2,2-dimethylbutane-1,4-diamine
CID 115204562
2-(2,4-difluorophenyl)-N-(furan-2-ylmethyl)ethanamine
CID 78955642
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(2,4-difluorophenyl)ethanamine
CID 115245915
2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254633

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol (CID 115225126) is 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol is Fc1ccc(CCNCCCS)c(F)c1.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol?
The InChIKey is NBUPZMUXWKIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c12-10-3-2-9(11(13)8-10)4-6-14-5-1-7-15/h2-3,8,14-15H,1,4-7H2.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol?
3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol has a molecular weight of 231.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).