4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile

C15H22N2S — CID 55142966

IUPAC4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(C)c(SCCC(C#N)NC(C)C)c1
InChIInChI=1S/C15H22N2S/c1-11(2)17-14(10-16)7-8-18-15-9-12(3)5-6-13(15)4/h5-6,9,11,14,17H,7-8H2,1-4H3
InChIKeyLECROPFZRHKDEP-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.68
Rot. Bonds6

About 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile

4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 55142966) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
PubChem CID55142966
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(C)c(SCCC(C#N)NC(C)C)c1
InChIInChI=1S/C15H22N2S/c1-11(2)17-14(10-16)7-8-18-15-9-12(3)5-6-13(15)4/h5-6,9,11,14,17H,7-8H2,1-4H3
InChIKeyLECROPFZRHKDEP-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029815
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808303
4-(N-ethyl-3-methylanilino)-2-(propan-2-ylamino)butanenitrile
CID 63030054
4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile
CID 63053353
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62584860
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62584856
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866
2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530
3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
CID 62804989

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile (CID 55142966) is 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile is Cc1ccc(C)c(SCCC(C#N)NC(C)C)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is LECROPFZRHKDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11(2)17-14(10-16)7-8-18-15-9-12(3)5-6-13(15)4/h5-6,9,11,14,17H,7-8H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 55142966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).