3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol

C13H21NS — CID 115225308

IUPAC3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccccc1
InChIInChI=1S/C13H21NS/c1-13(2,11-14-9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,6,9-11H2,1-2H3
InChIKeyCQQWFMRTUJNVFL-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.87
Rot. Bonds6

About 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol

3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol (PubChem CID 115225308) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
PubChem CID115225308
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccccc1
InChIInChI=1S/C13H21NS/c1-13(2,11-14-9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,6,9-11H2,1-2H3
InChIKeyCQQWFMRTUJNVFL-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.87
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

2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
N-(2-methyl-2-phenylpropyl)nonan-1-amine
CID 63491686
N-(2-methyl-2-phenylpropyl)hexan-1-amine
CID 63451792
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol
CID 115225335
N',N'-diethyl-N-(2-methyl-2-phenylpropyl)ethane-1,2-diamine
CID 54886399
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol?
The IUPAC name of 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol (CID 115225308) is 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol?
The canonical SMILES for 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol is CC(C)(CNCCCS)c1ccccc1.
What is the InChIKey of 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol?
The InChIKey is CQQWFMRTUJNVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-13(2,11-14-9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,14-15H,6,9-11H2,1-2H3.
What are the key properties of 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol?
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol has a molecular weight of 223.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol is sourced from PubChem (CID 115225308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).