2-[(2-methyl-2-phenylpropyl)amino]ethanethiol

C12H19NS — CID 115224453

IUPAC2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccccc1
InChIInChI=1S/C12H19NS/c1-12(2,10-13-8-9-14)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3
InChIKeyLGKQWCVZHVGUDE-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.48
Rot. Bonds5

About 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol

2-[(2-methyl-2-phenylpropyl)amino]ethanethiol (PubChem CID 115224453) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
PubChem CID115224453
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccccc1
InChIInChI=1S/C12H19NS/c1-12(2,10-13-8-9-14)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3
InChIKeyLGKQWCVZHVGUDE-UHFFFAOYSA-N
XLogP2.48
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.48
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'}

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Related Compounds

3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
N-(2-methyl-2-phenylpropyl)hexan-1-amine
CID 63451792
N-(2-methyl-2-phenylpropyl)nonan-1-amine
CID 63491686
N',N'-diethyl-N-(2-methyl-2-phenylpropyl)ethane-1,2-diamine
CID 54886399
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
N,N-dimethyl-3-[(2-methyl-2-phenylpropyl)amino]propanamide
CID 54886707
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311
3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
CID 61318092

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol?
The IUPAC name of 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol (CID 115224453) is 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol.
What is the SMILES notation for 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol?
The canonical SMILES for 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol is CC(C)(CNCCS)c1ccccc1.
What is the InChIKey of 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol?
The InChIKey is LGKQWCVZHVGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-12(2,10-13-8-9-14)11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3.
What are the key properties of 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol?
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol has a molecular weight of 209.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-phenylpropyl)amino]ethanethiol is sourced from PubChem (CID 115224453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).