2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol

C12H18BrNS — CID 115224463

IUPAC2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNS/c1-12(2,9-14-7-8-15)10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyIZVKNPDSCBYIRI-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.25
Rot. Bonds5

About 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol

2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol (PubChem CID 115224463) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
PubChem CID115224463
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNS/c1-12(2,9-14-7-8-15)10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyIZVKNPDSCBYIRI-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.25
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-(4-bromophenyl)-2-methylpropyl]-2,2-dimethylbutane-1,4-diamine
CID 115205088
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-2,2-dimethylpropan-1-ol
CID 115135576
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
CID 115168128
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
3-N-[2-(4-bromophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120181
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196146
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
2-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol?
The IUPAC name of 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol (CID 115224463) is 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol?
The canonical SMILES for 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol is CC(C)(CNCCS)c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol?
The InChIKey is IZVKNPDSCBYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-12(2,9-14-7-8-15)10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3.
What are the key properties of 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol?
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol has a molecular weight of 288.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol is sourced from PubChem (CID 115224463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).