N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine

C8H16N2S — CID 79503136

IUPACN-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCSCCCNC1=NCCC1
InChIInChI=1S/C8H16N2S/c1-11-7-3-6-10-8-4-2-5-9-8/h2-7H2,1H3,(H,9,10)
InChIKeyQBJSZTJKRADJHF-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.52
Rot. Bonds4

About N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 79503136) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID79503136
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC NameN-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCSCCCNC1=NCCC1
InChIInChI=1S/C8H16N2S/c1-11-7-3-6-10-8-4-2-5-9-8/h2-7H2,1H3,(H,9,10)
InChIKeyQBJSZTJKRADJHF-UHFFFAOYSA-N
XLogP1.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine 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-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 79503136) is N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine is CSCCCNC1=NCCC1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is QBJSZTJKRADJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-11-7-3-6-10-8-4-2-5-9-8/h2-7H2,1H3,(H,9,10).
What are the key properties of N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 172.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 79503136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).