N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide

C12H19N3OS — CID 119408369

IUPACN-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESNCCCNC(=O)CCSCc1ccccn1
InChIInChI=1S/C12H19N3OS/c13-6-3-8-15-12(16)5-9-17-10-11-4-1-2-7-14-11/h1-2,4,7H,3,5-6,8-10,13H2,(H,15,16)
InChIKeyQGKFTANACSWMCN-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.17
Rot. Bonds8

About N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide

N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide (PubChem CID 119408369) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
PubChem CID119408369
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESNCCCNC(=O)CCSCc1ccccn1
InChIInChI=1S/C12H19N3OS/c13-6-3-8-15-12(16)5-9-17-10-11-4-1-2-7-14-11/h1-2,4,7H,3,5-6,8-10,13H2,(H,15,16)
InChIKeyQGKFTANACSWMCN-UHFFFAOYSA-N
XLogP1.17
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.17
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-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide
CID 120604457
N-[2-(methylamino)propyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 120831636
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
N-(2-hydroxyethyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901516
7-amino-N-(pyridin-2-ylmethyl)heptanamide
CID 24706457
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119591649
N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
CID 119481911
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 111720004
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119591648
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The IUPAC name of N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide (CID 119408369) is N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide is NCCCNC(=O)CCSCc1ccccn1.
What is the InChIKey of N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The InChIKey is QGKFTANACSWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c13-6-3-8-15-12(16)5-9-17-10-11-4-1-2-7-14-11/h1-2,4,7H,3,5-6,8-10,13H2,(H,15,16).
What are the key properties of N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide has a molecular weight of 253.37 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 119408369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).