3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol

C16H25NS — CID 115225322

IUPAC3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H25NS/c1-16(2,12-17-9-4-10-18)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,17-18H,3-6,9-10,12H2,1-2H3
InChIKeyIZEPRXWLRMLNLC-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.36
Rot. Bonds6

About 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol

3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol (PubChem CID 115225322) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
PubChem CID115225322
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H25NS/c1-16(2,12-17-9-4-10-18)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,17-18H,3-6,9-10,12H2,1-2H3
InChIKeyIZEPRXWLRMLNLC-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.36
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

N'-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196158
N'-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1,3-diamine
CID 115197541
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol
CID 115224838
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]acetamide
CID 115162255
2-[[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]amino]acetamide
CID 115260325
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol?
The IUPAC name of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol (CID 115225322) is 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol?
The canonical SMILES for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol is CC(C)(CNCCCS)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol?
The InChIKey is IZEPRXWLRMLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-16(2,12-17-9-4-10-18)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,17-18H,3-6,9-10,12H2,1-2H3.
What are the key properties of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol?
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol has a molecular weight of 263.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 115225322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).