1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one

C10H20N2OS — CID 107024099

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
SMILESCNCC1CCCN(C(=O)C(C)S)C1
InChIInChI=1S/C10H20N2OS/c1-8(14)10(13)12-5-3-4-9(7-12)6-11-2/h8-9,11,14H,3-7H2,1-2H3
InChIKeyASLFKRMREUURCQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.76
Rot. Bonds3

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one

1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one (PubChem CID 107024099) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
PubChem CID107024099
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
SMILESCNCC1CCCN(C(=O)C(C)S)C1
InChIInChI=1S/C10H20N2OS/c1-8(14)10(13)12-5-3-4-9(7-12)6-11-2/h8-9,11,14H,3-7H2,1-2H3
InChIKeyASLFKRMREUURCQ-UHFFFAOYSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
3-cyclohexyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397343
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
3,5-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119397824
2-methyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 63241777
3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119396913
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
2-cyclopropyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81478302
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one (CID 107024099) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one is CNCC1CCCN(C(=O)C(C)S)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one?
The InChIKey is ASLFKRMREUURCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(14)10(13)12-5-3-4-9(7-12)6-11-2/h8-9,11,14H,3-7H2,1-2H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one has a molecular weight of 216.35 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one is sourced from PubChem (CID 107024099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).