N-(4-benzylsulfanylbutyl)cyclopropanamine

C14H21NS — CID 62584452

IUPACN-(4-benzylsulfanylbutyl)cyclopropanamine
SMILESc1ccc(CSCCCCNC2CC2)cc1
InChIInChI=1S/C14H21NS/c1-2-6-13(7-3-1)12-16-11-5-4-10-15-14-8-9-14/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyWTHMDYXMCSXWMH-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.45
Rot. Bonds8

About N-(4-benzylsulfanylbutyl)cyclopropanamine

N-(4-benzylsulfanylbutyl)cyclopropanamine (PubChem CID 62584452) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-(4-benzylsulfanylbutyl)cyclopropanamine.

Molecular Properties

Compound NameN-(4-benzylsulfanylbutyl)cyclopropanamine
PubChem CID62584452
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-(4-benzylsulfanylbutyl)cyclopropanamine
SMILESc1ccc(CSCCCCNC2CC2)cc1
InChIInChI=1S/C14H21NS/c1-2-6-13(7-3-1)12-16-11-5-4-10-15-14-8-9-14/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyWTHMDYXMCSXWMH-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-benzylsulfanylbutyl)cyclopropanamine 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 N-(4-benzylsulfanylbutyl)cyclopropanamine?
The IUPAC name of N-(4-benzylsulfanylbutyl)cyclopropanamine (CID 62584452) is N-(4-benzylsulfanylbutyl)cyclopropanamine.
What is the SMILES notation for N-(4-benzylsulfanylbutyl)cyclopropanamine?
The canonical SMILES for N-(4-benzylsulfanylbutyl)cyclopropanamine is c1ccc(CSCCCCNC2CC2)cc1.
What is the InChIKey of N-(4-benzylsulfanylbutyl)cyclopropanamine?
The InChIKey is WTHMDYXMCSXWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-2-6-13(7-3-1)12-16-11-5-4-10-15-14-8-9-14/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of N-(4-benzylsulfanylbutyl)cyclopropanamine?
N-(4-benzylsulfanylbutyl)cyclopropanamine has a molecular weight of 235.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfanylbutyl)cyclopropanamine is sourced from PubChem (CID 62584452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).