2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol

C13H20FNS — CID 115224465

IUPAC2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
SMILESCc1cc(C(C)(C)CNCCS)ccc1F
InChIInChI=1S/C13H20FNS/c1-10-8-11(4-5-12(10)14)13(2,3)9-15-6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyKZXUFYBRBJRRPE-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.93
Rot. Bonds5

About 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol

2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol (PubChem CID 115224465) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
PubChem CID115224465
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC Name2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
SMILESCc1cc(C(C)(C)CNCCS)ccc1F
InChIInChI=1S/C13H20FNS/c1-10-8-11(4-5-12(10)14)13(2,3)9-15-6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyKZXUFYBRBJRRPE-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.93
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 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol 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-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215
[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]carbamic acid
CID 115171370
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
2-[[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251149
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol
CID 115224523
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol?
The IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol (CID 115224465) is 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol?
The canonical SMILES for 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol is Cc1cc(C(C)(C)CNCCS)ccc1F.
What is the InChIKey of 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol?
The InChIKey is KZXUFYBRBJRRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-10-8-11(4-5-12(10)14)13(2,3)9-15-6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3.
What are the key properties of 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol?
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol has a molecular weight of 241.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol is sourced from PubChem (CID 115224465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).