2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile

C14H20N2S — CID 114063907

IUPAC2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
SMILESCCSc1ccc(CNCC(C)C)cc1C#N
InChIInChI=1S/C14H20N2S/c1-4-17-14-6-5-12(7-13(14)8-15)10-16-9-11(2)3/h5-7,11,16H,4,9-10H2,1-3H3
InChIKeyMZXYASPDRWCXPL-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.42
Rot. Bonds6

About 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile

2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile (PubChem CID 114063907) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
PubChem CID114063907
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
SMILESCCSc1ccc(CNCC(C)C)cc1C#N
InChIInChI=1S/C14H20N2S/c1-4-17-14-6-5-12(7-13(14)8-15)10-16-9-11(2)3/h5-7,11,16H,4,9-10H2,1-3H3
InChIKeyMZXYASPDRWCXPL-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]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-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
CID 114063920
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
2-benzylsulfanyl-5-ethylbenzonitrile
CID 141402612
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
5-(ethylaminomethyl)-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 114063963
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
CID 66349490
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile (CID 114063907) is 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile is CCSc1ccc(CNCC(C)C)cc1C#N.
What is the InChIKey of 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile?
The InChIKey is MZXYASPDRWCXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-17-14-6-5-12(7-13(14)8-15)10-16-9-11(2)3/h5-7,11,16H,4,9-10H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile?
2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 114063907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).