3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile

C10H20N2OS — CID 63855413

IUPAC3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CSCCCOC
InChIInChI=1S/C10H20N2OS/c1-3-5-12-10(8-11)9-14-7-4-6-13-2/h10,12H,3-7,9H2,1-2H3
InChIKeyWQFRBAMWARDLCF-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.65
Rot. Bonds9

About 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile

3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile (PubChem CID 63855413) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile
PubChem CID63855413
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CSCCCOC
InChIInChI=1S/C10H20N2OS/c1-3-5-12-10(8-11)9-14-7-4-6-13-2/h10,12H,3-7,9H2,1-2H3
InChIKeyWQFRBAMWARDLCF-UHFFFAOYSA-N
XLogP1.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile (CID 63855413) is 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile is CCCNC(C#N)CSCCCOC.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile?
The InChIKey is WQFRBAMWARDLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-5-12-10(8-11)9-14-7-4-6-13-2/h10,12H,3-7,9H2,1-2H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile?
3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile is sourced from PubChem (CID 63855413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).