(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide

C8H16N2OS — CID 10750139

IUPAC(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
SMILESCS/C=C/C(=O)NCCCCN
InChIInChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)/b7-4+
InChIKeyQSBPESLWDKAWRZ-QPJJXVBHSA-N
MW188.30 g/mol
LogP0.72
Rot. Bonds6

About (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide

(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide (PubChem CID 10750139) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
PubChem CID10750139
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
SMILESCS/C=C/C(=O)NCCCCN
InChIInChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)/b7-4+
InChIKeyQSBPESLWDKAWRZ-QPJJXVBHSA-N
XLogP0.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide 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 (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The IUPAC name of (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide (CID 10750139) is (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The canonical SMILES for (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide is CS/C=C/C(=O)NCCCCN.
What is the InChIKey of (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The InChIKey is QSBPESLWDKAWRZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)/b7-4+.
What are the key properties of (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
(E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide has a molecular weight of 188.30 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide is sourced from PubChem (CID 10750139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).