4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione

C7H12N2S — CID 58309996

IUPAC4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione
SMILESNCCCC1=CNC(=S)C1
InChIInChI=1S/C7H12N2S/c8-3-1-2-6-4-7(10)9-5-6/h5H,1-4,8H2,(H,9,10)
InChIKeyWIXNDOSDOZAUBW-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.93
Rot. Bonds3

About 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione

4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione (PubChem CID 58309996) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione.

Molecular Properties

Compound Name4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione
PubChem CID58309996
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione
SMILESNCCCC1=CNC(=S)C1
InChIInChI=1S/C7H12N2S/c8-3-1-2-6-4-7(10)9-5-6/h5H,1-4,8H2,(H,9,10)
InChIKeyWIXNDOSDOZAUBW-UHFFFAOYSA-N
XLogP0.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione?
The IUPAC name of 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione (CID 58309996) is 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione.
What is the SMILES notation for 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione?
The canonical SMILES for 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione is NCCCC1=CNC(=S)C1.
What is the InChIKey of 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione?
The InChIKey is WIXNDOSDOZAUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c8-3-1-2-6-4-7(10)9-5-6/h5H,1-4,8H2,(H,9,10).
What are the key properties of 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione?
4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-1,3-dihydropyrrole-2-thione is sourced from PubChem (CID 58309996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).