3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol

C16H27NS — CID 115225311

IUPAC3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
SMILESCC(C)c1ccc(C(C)(C)CNCCCS)cc1
InChIInChI=1S/C16H27NS/c1-13(2)14-6-8-15(9-7-14)16(3,4)12-17-10-5-11-18/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyQTJNBBUSTKWLPJ-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.00
Rot. Bonds7

About 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol

3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol (PubChem CID 115225311) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
PubChem CID115225311
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
SMILESCC(C)c1ccc(C(C)(C)CNCCCS)cc1
InChIInChI=1S/C16H27NS/c1-13(2)14-6-8-15(9-7-14)16(3,4)12-17-10-5-11-18/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyQTJNBBUSTKWLPJ-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.00
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
1-[[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]methyl]cyclopropan-1-amine
CID 115257113
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
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
N-ethyl-3-methyl-3-(4-propan-2-ylphenyl)butan-1-amine
CID 79830405
[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamic acid
CID 115171362
N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
CID 115194195
[2-methyl-2-(4-propan-2-ylphenyl)propyl]urea
CID 115168740
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol
CID 115225335

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol?
The IUPAC name of 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol (CID 115225311) is 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol?
The canonical SMILES for 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol is CC(C)c1ccc(C(C)(C)CNCCCS)cc1.
What is the InChIKey of 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol?
The InChIKey is QTJNBBUSTKWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-13(2)14-6-8-15(9-7-14)16(3,4)12-17-10-5-11-18/h6-9,13,17-18H,5,10-12H2,1-4H3.
What are the key properties of 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol?
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol has a molecular weight of 265.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol is sourced from PubChem (CID 115225311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).