3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine

C10H16N2S — CID 66219281

IUPAC3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
SMILESNCCCSCCc1ccncc1
InChIInChI=1S/C10H16N2S/c11-5-1-8-13-9-4-10-2-6-12-7-3-10/h2-3,6-7H,1,4-5,8-9,11H2
InChIKeyDLUBMGGRCGULKB-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.71
Rot. Bonds6

About 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine

3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine (PubChem CID 66219281) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
PubChem CID66219281
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
SMILESNCCCSCCc1ccncc1
InChIInChI=1S/C10H16N2S/c11-5-1-8-13-9-4-10-2-6-12-7-3-10/h2-3,6-7H,1,4-5,8-9,11H2
InChIKeyDLUBMGGRCGULKB-UHFFFAOYSA-N
XLogP1.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine?
The IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine (CID 66219281) is 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine is NCCCSCCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine?
The InChIKey is DLUBMGGRCGULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c11-5-1-8-13-9-4-10-2-6-12-7-3-10/h2-3,6-7H,1,4-5,8-9,11H2.
What are the key properties of 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine?
3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine has a molecular weight of 196.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine is sourced from PubChem (CID 66219281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).