3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

C16H22N2S — CID 64906087

IUPAC3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCSCC(C)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2S/c1-13(11-19-2)10-18-15-8-16(9-15,12-17)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyRSPNBGLVXRGZQH-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.20
Rot. Bonds6

About 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile

3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64906087) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID64906087
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCSCC(C)CNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2S/c1-13(11-19-2)10-18-15-8-16(9-15,12-17)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyRSPNBGLVXRGZQH-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US11433053, Example 8
CID 155265992
2-(2-Dimethylaminoethyl)-4-methylsulfanyl-2-phenylbutanenitrile
CID 296062
N-(4-ethylsulfanylbutyl)-4-[1-(4-fluorophenyl)cyclobutyl]-3-methylbutan-1-amine
CID 89655211
N-(4-ethylsulfanylbutyl)-1-[1-(4-fluorophenyl)cyclobutyl]-3-methylbutan-1-amine
CID 89928623
4-Dimethylamino-2-(2-(methylthio)-ethyl)-2-phenylbutyronitrile hydrochloride
CID 21757921
3-[[3-(2-Fluorophenyl)cyclobutyl]amino]pentanenitrile
CID 55101315
3-[[3-(4-Fluorophenyl)cyclobutyl]amino]pentanenitrile
CID 62646946
3-[[3-(3-Fluorophenyl)cyclobutyl]amino]pentanenitrile
CID 62647475
3-(3-fluorophenyl)-N-(2-methyl-3-methylsulfanylpropyl)cyclobutan-1-amine
CID 63966392
3-(2-fluorophenyl)-N-(2-methyl-3-methylsulfanylpropyl)cyclobutan-1-amine
CID 63980855
3-(4-fluorophenyl)-N-(2-methylsulfanylethyl)cyclobutan-1-amine
CID 63981593
3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
CID 63981873

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile (CID 64906087) is 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is CSCC(C)CNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is RSPNBGLVXRGZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-13(11-19-2)10-18-15-8-16(9-15,12-17)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3.
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile?
3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 274.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropyl)amino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64906087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).