2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

C14H21N3OS — CID 104594365

IUPAC2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCNCC(C)O)c1C#N
InChIInChI=1S/C14H21N3OS/c1-3-19-14-6-4-5-13(12(14)9-15)17-8-7-16-10-11(2)18/h4-6,11,16-18H,3,7-8,10H2,1-2H3
InChIKeyUOXXUGDHGUCKFN-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.05
Rot. Bonds8

About 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (PubChem CID 104594365) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
PubChem CID104594365
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCNCC(C)O)c1C#N
InChIInChI=1S/C14H21N3OS/c1-3-19-14-6-4-5-13(12(14)9-15)17-8-7-16-10-11(2)18/h4-6,11,16-18H,3,7-8,10H2,1-2H3
InChIKeyUOXXUGDHGUCKFN-UHFFFAOYSA-N
XLogP2.05
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile 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

2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 106171261
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 106381433
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (CID 104594365) is 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is CCSc1cccc(NCCNCC(C)O)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The InChIKey is UOXXUGDHGUCKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-19-14-6-4-5-13(12(14)9-15)17-8-7-16-10-11(2)18/h4-6,11,16-18H,3,7-8,10H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile has a molecular weight of 279.41 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is sourced from PubChem (CID 104594365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).