3-(methylamino)-3-pyridin-3-ylpropane-1-thiol

C9H14N2S — CID 116831467

IUPAC3-(methylamino)-3-pyridin-3-ylpropane-1-thiol
SMILESCNC(CCS)c1cccnc1
InChIInChI=1S/C9H14N2S/c1-10-9(4-6-12)8-3-2-5-11-7-8/h2-3,5,7,9-10,12H,4,6H2,1H3
InChIKeyKJOAIMBHOWKJTJ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.66
Rot. Bonds4

About 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol

3-(methylamino)-3-pyridin-3-ylpropane-1-thiol (PubChem CID 116831467) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol.

Molecular Properties

Compound Name3-(methylamino)-3-pyridin-3-ylpropane-1-thiol
PubChem CID116831467
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(methylamino)-3-pyridin-3-ylpropane-1-thiol
SMILESCNC(CCS)c1cccnc1
InChIInChI=1S/C9H14N2S/c1-10-9(4-6-12)8-3-2-5-11-7-8/h2-3,5,7,9-10,12H,4,6H2,1H3
InChIKeyKJOAIMBHOWKJTJ-UHFFFAOYSA-N
XLogP1.66
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.66
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

3-(methylamino)-3-pyridin-3-ylpropan-1-ol
CID 64815324
5,5,5-trifluoro-N-methyl-1-pyridin-3-ylpentan-1-amine
CID 115516357
3-(2,2-difluoroethoxy)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 103149460
2-(4-iodophenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 65477287
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
N-methyl-1-pyridin-3-yl-2-thiophen-3-ylethanamine
CID 61077665
3-hydrazinyl-N,N-dimethyl-3-pyridin-3-ylpropan-1-amine
CID 105259347
N-methyl-1-(3-methylphenyl)-3-pyridin-3-ylpropan-1-amine
CID 105090642
N-methyl-2-(oxolan-3-yl)-1-pyridin-3-ylethanamine
CID 103986918
2-(3,4-dimethoxyphenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 60924306
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 65445324
N,2-dimethyl-1-pyridin-3-ylpropan-1-amine
CID 50989033

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol?
The IUPAC name of 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol (CID 116831467) is 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol.
What is the SMILES notation for 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol?
The canonical SMILES for 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol is CNC(CCS)c1cccnc1.
What is the InChIKey of 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol?
The InChIKey is KJOAIMBHOWKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-10-9(4-6-12)8-3-2-5-11-7-8/h2-3,5,7,9-10,12H,4,6H2,1H3.
What are the key properties of 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol?
3-(methylamino)-3-pyridin-3-ylpropane-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-pyridin-3-ylpropane-1-thiol is sourced from PubChem (CID 116831467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).