3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile

C15H20N2S — CID 63905527

IUPAC3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CSCc1ccccc1)C1CC1
InChIInChI=1S/C15H20N2S/c1-2-17-15(11-16,14-8-9-14)12-18-10-13-6-4-3-5-7-13/h3-7,14,17H,2,8-10,12H2,1H3
InChIKeyOMNXDCMIVJQMBB-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.20
Rot. Bonds7

About 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile

3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile (PubChem CID 63905527) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile
PubChem CID63905527
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CSCc1ccccc1)C1CC1
InChIInChI=1S/C15H20N2S/c1-2-17-15(11-16,14-8-9-14)12-18-10-13-6-4-3-5-7-13/h3-7,14,17H,2,8-10,12H2,1H3
InChIKeyOMNXDCMIVJQMBB-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile 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-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile?
The IUPAC name of 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile (CID 63905527) is 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile.
What is the SMILES notation for 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile?
The canonical SMILES for 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile is CCNC(C#N)(CSCc1ccccc1)C1CC1.
What is the InChIKey of 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile?
The InChIKey is OMNXDCMIVJQMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-2-17-15(11-16,14-8-9-14)12-18-10-13-6-4-3-5-7-13/h3-7,14,17H,2,8-10,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile?
3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile has a molecular weight of 260.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile is sourced from PubChem (CID 63905527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).