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

C5H7NS — CID 143697998

IUPAC4-methyl-1,3-dihydropyrrole-2-thione
SMILESCC1=CNC(=S)C1
InChIInChI=1S/C5H7NS/c1-4-2-5(7)6-3-4/h3H,2H2,1H3,(H,6,7)
InChIKeyTXUORMVNPAESDA-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.21
Rot. Bonds

About 4-methyl-1,3-dihydropyrrole-2-thione

4-methyl-1,3-dihydropyrrole-2-thione (PubChem CID 143697998) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 4-methyl-1,3-dihydropyrrole-2-thione.

Molecular Properties

Compound Name4-methyl-1,3-dihydropyrrole-2-thione
PubChem CID143697998
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name4-methyl-1,3-dihydropyrrole-2-thione
SMILESCC1=CNC(=S)C1
InChIInChI=1S/C5H7NS/c1-4-2-5(7)6-3-4/h3H,2H2,1H3,(H,6,7)
InChIKeyTXUORMVNPAESDA-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethylbut-3-enethioamide
CID 134906441
3,3,4-Trimethyl-1,3-dihydro-pyrrole-2-thione
CID 5372633
N-(2-methylprop-1-enyl)ethanethioamide
CID 55286071
4-Ethyl-1,3-dihydropyrrole-2-thione
CID 59591466
N-(2-methylprop-1-enyl)propanethioamide
CID 124101158
N-[(E)-2-methylbut-1-enyl]propanethioamide
CID 126714097
3-Methyl-1,3-dihydropyrrole-2-thione
CID 134333439
N-[(E)-2-methylbut-1-enyl]ethanethioamide
CID 164062010
2-methyl-N-[(E)-2-methylbut-1-enyl]propanethioamide
CID 173678869

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dihydropyrrole-2-thione?
The IUPAC name of 4-methyl-1,3-dihydropyrrole-2-thione (CID 143697998) is 4-methyl-1,3-dihydropyrrole-2-thione.
What is the SMILES notation for 4-methyl-1,3-dihydropyrrole-2-thione?
The canonical SMILES for 4-methyl-1,3-dihydropyrrole-2-thione is CC1=CNC(=S)C1.
What is the InChIKey of 4-methyl-1,3-dihydropyrrole-2-thione?
The InChIKey is TXUORMVNPAESDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-4-2-5(7)6-3-4/h3H,2H2,1H3,(H,6,7).
What are the key properties of 4-methyl-1,3-dihydropyrrole-2-thione?
4-methyl-1,3-dihydropyrrole-2-thione has a molecular weight of 113.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dihydropyrrole-2-thione is sourced from PubChem (CID 143697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).