N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

C12H21Cl2N3OS — CID 119503687

IUPACN-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCNCCNC(=O)CCSCc1ccccn1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-13-7-8-15-12(16)5-9-17-10-11-4-2-3-6-14-11;;/h2-4,6,13H,5,7-10H2,1H3,(H,15,16);2*1H
InChIKeyPKFAYEOEOZRIMM-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.88
Rot. Bonds8

About N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (PubChem CID 119503687) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
PubChem CID119503687
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC NameN-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCNCCNC(=O)CCSCc1ccccn1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-13-7-8-15-12(16)5-9-17-10-11-4-2-3-6-14-11;;/h2-4,6,13H,5,7-10H2,1H3,(H,15,16);2*1H
InChIKeyPKFAYEOEOZRIMM-UHFFFAOYSA-N
XLogP1.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369
N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 120831636
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 111720004
N-(2-hydroxyethyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901516
N-[2-[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]ethyl]benzamide
CID 51085850
N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide
CID 120604457
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 94817882
N-(2-methylpiperidin-4-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 120602148
N-[2-(ethylamino)ethyl]-3-pyridin-2-ylpropanamide
CID 81479078
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119591648
4-(methylamino)-N-[4-(pyridin-2-ylamino)butyl]butanamide;dihydrochloride
CID 119874666

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (CID 119503687) is N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is CNCCNC(=O)CCSCc1ccccn1.Cl.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The InChIKey is PKFAYEOEOZRIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-13-7-8-15-12(16)5-9-17-10-11-4-2-3-6-14-11;;/h2-4,6,13H,5,7-10H2,1H3,(H,15,16);2*1H.
What are the key properties of N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is sourced from PubChem (CID 119503687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).