1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol

C13H28N2OS — CID 166733114

IUPAC1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol
SMILESCC(S)CN1CCC(OCCNC(C)C)CC1
InChIInChI=1S/C13H28N2OS/c1-11(2)14-6-9-16-13-4-7-15(8-5-13)10-12(3)17/h11-14,17H,4-10H2,1-3H3
InChIKeyCNTOLBDERLPMFY-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.78
Rot. Bonds7

About 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol

1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol (PubChem CID 166733114) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol
PubChem CID166733114
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol
SMILESCC(S)CN1CCC(OCCNC(C)C)CC1
InChIInChI=1S/C13H28N2OS/c1-11(2)14-6-9-16-13-4-7-15(8-5-13)10-12(3)17/h11-14,17H,4-10H2,1-3H3
InChIKeyCNTOLBDERLPMFY-UHFFFAOYSA-N
XLogP1.78
TPSA24.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(methylsulfanylmethyl)piperidin-4-yl]oxy-N-propan-2-ylpropan-1-amine
CID 170251103
N-(2-cyclohexyloxyethyl)propan-2-amine;1-methyl-4-propan-2-ylpiperidine
CID 166118635
N-methyl-4-[1-(2-methylpropyl)piperidin-4-yl]oxybutan-1-amine
CID 155455465
N-[2-(3,5-dimethylcyclohexyl)oxyethyl]propan-2-amine
CID 64730061
5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
CID 167243371
4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-methylpropyl)piperidine
CID 166035331
1-[4-(2-aminoethoxy)piperidin-1-yl]propan-2-ol
CID 82693746
N,N-dimethyl-3-[1-(2-methylpropyl)piperidin-4-yl]oxypropan-1-amine
CID 169214901
N-(2-cyclopentyloxyethyl)-1-methoxypropan-2-amine
CID 62567439
(2R)-N-(3-cyclopentyloxypropyl)-1-morpholin-4-ylpropan-2-amine
CID 125435142
N-methyl-2-(1-propylpiperidin-4-yl)oxyethanamine
CID 126619941
N-[[1-(2-cyclohexyloxyethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 63827714

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol?
The IUPAC name of 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol (CID 166733114) is 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol.
What is the SMILES notation for 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol?
The canonical SMILES for 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol is CC(S)CN1CCC(OCCNC(C)C)CC1.
What is the InChIKey of 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol?
The InChIKey is CNTOLBDERLPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-11(2)14-6-9-16-13-4-7-15(8-5-13)10-12(3)17/h11-14,17H,4-10H2,1-3H3.
What are the key properties of 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol?
1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol has a molecular weight of 260.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]propane-2-thiol is sourced from PubChem (CID 166733114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).