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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).