2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile

C15H22N2S — CID 114063920

IUPAC2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
SMILESCC(C)CSc1ccc(CNC(C)C)cc1C#N
InChIInChI=1S/C15H22N2S/c1-11(2)10-18-15-6-5-13(7-14(15)8-16)9-17-12(3)4/h5-7,11-12,17H,9-10H2,1-4H3
InChIKeyGEBSOHNIHREKPA-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.80
Rot. Bonds6

About 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile

2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile (PubChem CID 114063920) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
PubChem CID114063920
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
SMILESCC(C)CSc1ccc(CNC(C)C)cc1C#N
InChIInChI=1S/C15H22N2S/c1-11(2)10-18-15-6-5-13(7-14(15)8-16)9-17-12(3)4/h5-7,11-12,17H,9-10H2,1-4H3
InChIKeyGEBSOHNIHREKPA-UHFFFAOYSA-N
XLogP3.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
CID 82265016
2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
CID 114063907
2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153616
N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805331
N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761846
N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 63809900
N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
CID 130535101
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile (CID 114063920) is 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile is CC(C)CSc1ccc(CNC(C)C)cc1C#N.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile?
The InChIKey is GEBSOHNIHREKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11(2)10-18-15-6-5-13(7-14(15)8-16)9-17-12(3)4/h5-7,11-12,17H,9-10H2,1-4H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile?
2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile has a molecular weight of 262.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 114063920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).