[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol

C10H14FNS — CID 115228200

IUPAC[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
SMILESCc1cc(CCNCS)ccc1F
InChIInChI=1S/C10H14FNS/c1-8-6-9(2-3-10(8)11)4-5-12-7-13/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyALKIYIJAUXNCEA-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.15
Rot. Bonds4

About [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol

[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol (PubChem CID 115228200) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
PubChem CID115228200
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
SMILESCc1cc(CCNCS)ccc1F
InChIInChI=1S/C10H14FNS/c1-8-6-9(2-3-10(8)11)4-5-12-7-13/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyALKIYIJAUXNCEA-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol 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

[2-(3,4-difluorophenyl)ethylamino]methanethiol
CID 115228233
N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
CID 115201373
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
4-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 115239906
2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250409
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134906
1-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylurea
CID 115169314
[3-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]oxetan-3-yl]methanol
CID 115249064
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-pyrrolidin-2-ylethanamine
CID 115210410
N-ethyl-2-[2-(4-fluoro-3-methylphenyl)ethoxy]ethanamine
CID 79736426

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol?
The IUPAC name of [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol (CID 115228200) is [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol is Cc1cc(CCNCS)ccc1F.
What is the InChIKey of [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol?
The InChIKey is ALKIYIJAUXNCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-8-6-9(2-3-10(8)11)4-5-12-7-13/h2-3,6,12-13H,4-5,7H2,1H3.
What are the key properties of [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol?
[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol has a molecular weight of 199.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol is sourced from PubChem (CID 115228200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).