2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile

C16H24N2S — CID 64711154

IUPAC2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccccc1C
InChIInChI=1S/C16H24N2S/c1-5-10-18-16(4,12-17)11-14(3)19-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-11H2,1-4H3
InChIKeyOOJKCPRYGYVVPB-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.15
Rot. Bonds7

About 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile

2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile (PubChem CID 64711154) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
PubChem CID64711154
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccccc1C
InChIInChI=1S/C16H24N2S/c1-5-10-18-16(4,12-17)11-14(3)19-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-11H2,1-4H3
InChIKeyOOJKCPRYGYVVPB-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
CID 64711545
2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711915
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64712096
4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64710160
4-(N-ethyl-2-methylanilino)-2-methyl-2-(propylamino)pentanenitrile
CID 64699136
4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
2-methyl-4-phenoxy-2-(propylamino)pentanenitrile
CID 64725209
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentan-1-ol
CID 64807876
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979
2-amino-2-methyl-4-(2-methylphenyl)sulfanylpentan-1-ol
CID 64807682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile (CID 64711154) is 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1ccccc1C.
What is the InChIKey of 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The InChIKey is OOJKCPRYGYVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-5-10-18-16(4,12-17)11-14(3)19-15-9-7-6-8-13(15)2/h6-9,14,18H,5,10-11H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile has a molecular weight of 276.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64711154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).