2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile

C16H22N2S — CID 114546570

IUPAC2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NC2CCC(C)(C)C2)c1C#N
InChIInChI=1S/C16H22N2S/c1-4-19-15-7-5-6-14(13(15)11-17)18-12-8-9-16(2,3)10-12/h5-7,12,18H,4,8-10H2,1-3H3
InChIKeyPPLDZDQUFXHKOM-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.66
Rot. Bonds4

About 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile

2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile (PubChem CID 114546570) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
PubChem CID114546570
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NC2CCC(C)(C)C2)c1C#N
InChIInChI=1S/C16H22N2S/c1-4-19-15-7-5-6-14(13(15)11-17)18-12-8-9-16(2,3)10-12/h5-7,12,18H,4,8-10H2,1-3H3
InChIKeyPPLDZDQUFXHKOM-UHFFFAOYSA-N
XLogP4.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile 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-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
CID 80693483
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-methyl-6-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107803202
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
2-bromo-N-(3,3-dimethylcyclopentyl)aniline
CID 80692148
N-(3,3-dimethylcyclopentyl)-3-fluoro-2-methylaniline
CID 80704928
2-[(3,3-dimethylcyclopentyl)amino]-5-methylbenzonitrile
CID 107927907
N-(3,3-dimethylcyclopentyl)-2-propoxyaniline
CID 80705624
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[(3,3-dimethylcyclopentyl)amino]-N-methylbenzenesulfonamide
CID 80705108

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile (CID 114546570) is 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile is CCSc1cccc(NC2CCC(C)(C)C2)c1C#N.
What is the InChIKey of 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile?
The InChIKey is PPLDZDQUFXHKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-4-19-15-7-5-6-14(13(15)11-17)18-12-8-9-16(2,3)10-12/h5-7,12,18H,4,8-10H2,1-3H3.
What are the key properties of 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile?
2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile has a molecular weight of 274.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 114546570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).