2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol

C9H16N2S — CID 57296897

IUPAC2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol
SMILESNCCCC1(CCS)C=CC=N1
InChIInChI=1S/C9H16N2S/c10-6-1-3-9(5-8-12)4-2-7-11-9/h2,4,7,12H,1,3,5-6,8,10H2
InChIKeyCLGOVAQSOVVEAQ-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.42
Rot. Bonds5

About 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol

2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol (PubChem CID 57296897) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol
PubChem CID57296897
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol
SMILESNCCCC1(CCS)C=CC=N1
InChIInChI=1S/C9H16N2S/c10-6-1-3-9(5-8-12)4-2-7-11-9/h2,4,7,12H,1,3,5-6,8,10H2
InChIKeyCLGOVAQSOVVEAQ-UHFFFAOYSA-N
XLogP1.42
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Propylpyrrol-2-yl)ethanamine
CID 57077373
2-[2-[3-(Methylamino)propyl]pyrrol-2-yl]ethanethiol
CID 91231411

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol?
The IUPAC name of 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol (CID 57296897) is 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol.
What is the SMILES notation for 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol?
The canonical SMILES for 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol is NCCCC1(CCS)C=CC=N1.
What is the InChIKey of 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol?
The InChIKey is CLGOVAQSOVVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-6-1-3-9(5-8-12)4-2-7-11-9/h2,4,7,12H,1,3,5-6,8,10H2.
What are the key properties of 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol?
2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol has a molecular weight of 184.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropyl)pyrrol-2-yl]ethanethiol is sourced from PubChem (CID 57296897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).