2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile

C15H22N2S — CID 116955745

IUPAC2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile
SMILESCNC(c1ccc(SC(C)C)cc1)C(C)(C)C#N
InChIInChI=1S/C15H22N2S/c1-11(2)18-13-8-6-12(7-9-13)14(17-5)15(3,4)10-16/h6-9,11,14,17H,1-5H3
InChIKeyPXMNLRFDBSETHQ-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.00
Rot. Bonds5

About 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile

2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile (PubChem CID 116955745) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile
PubChem CID116955745
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile
SMILESCNC(c1ccc(SC(C)C)cc1)C(C)(C)C#N
InChIInChI=1S/C15H22N2S/c1-11(2)18-13-8-6-12(7-9-13)14(17-5)15(3,4)10-16/h6-9,11,14,17H,1-5H3
InChIKeyPXMNLRFDBSETHQ-UHFFFAOYSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
CID 116955743
3-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethyl-3-(methylamino)propanenitrile
CID 116955693
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
1-(4-propan-2-ylsulfanylphenyl)ethylhydrazine
CID 82470792
2,2-dimethyl-3-(methylamino)-3-(2,3,4-trimethylphenyl)propanenitrile
CID 116955783
2-methyl-1-(methylamino)-1-(4-methylsulfanylphenyl)propan-2-ol
CID 116957246
2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 116934511
3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile
CID 116955696
N-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115226560
N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 116949337
2-(4-propan-2-ylsulfanylphenyl)propan-2-ol
CID 84677942
4-(4-methoxyphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64710362

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile (CID 116955745) is 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile is CNC(c1ccc(SC(C)C)cc1)C(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile?
The InChIKey is PXMNLRFDBSETHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11(2)18-13-8-6-12(7-9-13)14(17-5)15(3,4)10-16/h6-9,11,14,17H,1-5H3.
What are the key properties of 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile?
2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile has a molecular weight of 262.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile is sourced from PubChem (CID 116955745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).