N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine

C11H20N2S — CID 138112262

IUPACN-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine
SMILESCC1=CCN(CCNC2CSC2)CC1
InChIInChI=1S/C11H20N2S/c1-10-2-5-13(6-3-10)7-4-12-11-8-14-9-11/h2,11-12H,3-9H2,1H3
InChIKeyBNURSKJSYKHZEK-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.34
Rot. Bonds4

About N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine

N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine (PubChem CID 138112262) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine
PubChem CID138112262
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC NameN-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine
SMILESCC1=CCN(CCNC2CSC2)CC1
InChIInChI=1S/C11H20N2S/c1-10-2-5-13(6-3-10)7-4-12-11-8-14-9-11/h2,11-12H,3-9H2,1H3
InChIKeyBNURSKJSYKHZEK-UHFFFAOYSA-N
XLogP1.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine?
The IUPAC name of N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine (CID 138112262) is N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine.
What is the SMILES notation for N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine?
The canonical SMILES for N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine is CC1=CCN(CCNC2CSC2)CC1.
What is the InChIKey of N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine?
The InChIKey is BNURSKJSYKHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-10-2-5-13(6-3-10)7-4-12-11-8-14-9-11/h2,11-12H,3-9H2,1H3.
What are the key properties of N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine?
N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine has a molecular weight of 212.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thietan-3-amine is sourced from PubChem (CID 138112262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).