3-methyl-1,3-dihydropyrrole-2-thione

C5H7NS — CID 134333439

IUPAC3-methyl-1,3-dihydropyrrole-2-thione
SMILESCC1C=CNC1=S
InChIInChI=1S/C5H7NS/c1-4-2-3-6-5(4)7/h2-4H,1H3,(H,6,7)
InChIKeyBGLXGXFNUXFWMY-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.07
Rot. Bonds

About 3-methyl-1,3-dihydropyrrole-2-thione

3-methyl-1,3-dihydropyrrole-2-thione (PubChem CID 134333439) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 3-methyl-1,3-dihydropyrrole-2-thione.

Molecular Properties

Compound Name3-methyl-1,3-dihydropyrrole-2-thione
PubChem CID134333439
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name3-methyl-1,3-dihydropyrrole-2-thione
SMILESCC1C=CNC1=S
InChIInChI=1S/C5H7NS/c1-4-2-3-6-5(4)7/h2-4H,1H3,(H,6,7)
InChIKeyBGLXGXFNUXFWMY-UHFFFAOYSA-N
XLogP1.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-1,3-dihydropyrrole-2-thione?
The IUPAC name of 3-methyl-1,3-dihydropyrrole-2-thione (CID 134333439) is 3-methyl-1,3-dihydropyrrole-2-thione.
What is the SMILES notation for 3-methyl-1,3-dihydropyrrole-2-thione?
The canonical SMILES for 3-methyl-1,3-dihydropyrrole-2-thione is CC1C=CNC1=S.
What is the InChIKey of 3-methyl-1,3-dihydropyrrole-2-thione?
The InChIKey is BGLXGXFNUXFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-4-2-3-6-5(4)7/h2-4H,1H3,(H,6,7).
What are the key properties of 3-methyl-1,3-dihydropyrrole-2-thione?
3-methyl-1,3-dihydropyrrole-2-thione has a molecular weight of 113.18 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-dihydropyrrole-2-thione is sourced from PubChem (CID 134333439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).