4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile

C11H22N2OS — CID 63855966

IUPAC4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSCCCOC
InChIInChI=1S/C11H22N2OS/c1-3-6-13-11(10-12)5-9-15-8-4-7-14-2/h11,13H,3-9H2,1-2H3
InChIKeyNMVKCHMGFMIBKT-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.04
Rot. Bonds10

About 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile

4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile (PubChem CID 63855966) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
PubChem CID63855966
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSCCCOC
InChIInChI=1S/C11H22N2OS/c1-3-6-13-11(10-12)5-9-15-8-4-7-14-2/h11,13H,3-9H2,1-2H3
InChIKeyNMVKCHMGFMIBKT-UHFFFAOYSA-N
XLogP2.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methoxypropylsulfanyl)-2-(propylamino)propanenitrile
CID 63855413
4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
CID 116504313
2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile
CID 63855968
2-(2-methoxyethylamino)octanenitrile
CID 62540992
4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63054595
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475
4-(3-methoxypropylsulfanyl)-N-propylbutan-1-amine
CID 63857799
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile (CID 63855966) is 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCSCCCOC.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile?
The InChIKey is NMVKCHMGFMIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-3-6-13-11(10-12)5-9-15-8-4-7-14-2/h11,13H,3-9H2,1-2H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile?
4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile has a molecular weight of 230.38 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63855966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).