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

C10H20N2OS — CID 107024102

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
SMILESCNCC1CCCN(C(=O)CCS)C1
InChIInChI=1S/C10H20N2OS/c1-11-7-9-3-2-5-12(8-9)10(13)4-6-14/h9,11,14H,2-8H2,1H3
InChIKeyBYMGXGYLBWXVBW-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.76
Rot. Bonds4

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

1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 107024102) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
PubChem CID107024102
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
SMILESCNCC1CCCN(C(=O)CCS)C1
InChIInChI=1S/C10H20N2OS/c1-11-7-9-3-2-5-12(8-9)10(13)4-6-14/h9,11,14H,2-8H2,1H3
InChIKeyBYMGXGYLBWXVBW-UHFFFAOYSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
3-methoxy-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119395545
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62048304
3-cyclopentylsulfonyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119398208
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone
CID 124687749
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83135935
3,5-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119397824
2-(2-methoxyethoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 113265212

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one (CID 107024102) is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one is CNCC1CCCN(C(=O)CCS)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is BYMGXGYLBWXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-11-7-9-3-2-5-12(8-9)10(13)4-6-14/h9,11,14H,2-8H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 216.35 g/mol, XLogP of 0.76, 4 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]-3-sulfanylpropan-1-one is sourced from PubChem (CID 107024102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).