2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol

C17H26N4S2 — CID 160887508

IUPAC2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1cccnc1.SCCNCc1cccnc1
InChIInChI=1S/C9H14N2S.C8H12N2S/c12-6-2-5-11-8-9-3-1-4-10-7-9;11-5-4-10-7-8-2-1-3-9-6-8/h1,3-4,7,11-12H,2,5-6,8H2;1-3,6,10-11H,4-5,7H2
InChIKeySNVIZGGMVDINRQ-UHFFFAOYSA-N
MW350.56 g/mol
LogP2.59
Rot. Bonds9

About 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol

2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol (PubChem CID 160887508) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol
PubChem CID160887508
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC Name2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1cccnc1.SCCNCc1cccnc1
InChIInChI=1S/C9H14N2S.C8H12N2S/c12-6-2-5-11-8-9-3-1-4-10-7-9;11-5-4-10-7-8-2-1-3-9-6-8/h1,3-4,7,11-12H,2,5-6,8H2;1-3,6,10-11H,4-5,7H2
InChIKeySNVIZGGMVDINRQ-UHFFFAOYSA-N
XLogP2.59
TPSA49.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
3-[[3-(sulfamoylamino)propylamino]methyl]pyridine
CID 114959317
4-ethoxy-N-(pyridin-3-ylmethyl)butan-1-amine;hydrochloride
CID 115584514
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-3-sulfonamide
CID 43605828
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
2-methoxy-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17294523
N'-(5-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 63256061

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol?
The IUPAC name of 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol (CID 160887508) is 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol is SCCCNCc1cccnc1.SCCNCc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol?
The InChIKey is SNVIZGGMVDINRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S.C8H12N2S/c12-6-2-5-11-8-9-3-1-4-10-7-9;11-5-4-10-7-8-2-1-3-9-6-8/h1,3-4,7,11-12H,2,5-6,8H2;1-3,6,10-11H,4-5,7H2.
What are the key properties of 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol?
2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol has a molecular weight of 350.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol is sourced from PubChem (CID 160887508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).