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

C8H16N2OS — CID 85255553

IUPACN-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
SMILESCSC=CC(=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)
InChIKeyQSBPESLWDKAWRZ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.72
Rot. Bonds6

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

N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide (PubChem CID 85255553) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
PubChem CID85255553
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameN-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
SMILESCSC=CC(=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)
InChIKeyQSBPESLWDKAWRZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The IUPAC name of N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide (CID 85255553) is N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide.
What is the SMILES notation for N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The canonical SMILES for N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide is CSC=CC(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
The InChIKey is QSBPESLWDKAWRZ-UHFFFAOYSA-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).
What are the key properties of N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide?
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 N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide is sourced from PubChem (CID 85255553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).