2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol

C10H18N2S — CID 91231411

IUPAC2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol
SMILESCNCCCC1(CCS)C=CC=N1
InChIInChI=1S/C10H18N2S/c1-11-7-2-4-10(6-9-13)5-3-8-12-10/h3,5,8,11,13H,2,4,6-7,9H2,1H3
InChIKeyRZBZBOCGRINPKP-UHFFFAOYSA-N
MW198.34 g/mol
LogP1.69
Rot. Bonds6

About 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol

2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol (PubChem CID 91231411) has the molecular formula C10H18N2S and a molecular weight of 198.34 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol
PubChem CID91231411
Molecular FormulaC10H18N2S
Molecular Weight198.34 g/mol
Exact Mass198.12
IUPAC Name2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol
SMILESCNCCCC1(CCS)C=CC=N1
InChIInChI=1S/C10H18N2S/c1-11-7-2-4-10(6-9-13)5-3-8-12-10/h3,5,8,11,13H,2,4,6-7,9H2,1H3
InChIKeyRZBZBOCGRINPKP-UHFFFAOYSA-N
XLogP1.69
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-Aminopropyl)pyrrol-2-yl]ethanethiol
CID 57296897
N-methyl-3-(2-methylpyrrol-2-yl)propan-1-amine
CID 90823842

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol?
The IUPAC name of 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol (CID 91231411) is 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol.
What is the SMILES notation for 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol?
The canonical SMILES for 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol is CNCCCC1(CCS)C=CC=N1.
What is the InChIKey of 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol?
The InChIKey is RZBZBOCGRINPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-11-7-2-4-10(6-9-13)5-3-8-12-10/h3,5,8,11,13H,2,4,6-7,9H2,1H3.
What are the key properties of 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol?
2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol has a molecular weight of 198.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)propyl]pyrrol-2-yl]ethanethiol is sourced from PubChem (CID 91231411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).