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

C6H9NS — CID 59591466

IUPAC4-ethyl-1,3-dihydropyrrole-2-thione
SMILESCCC1=CNC(=S)C1
InChIInChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyQTXLMQLZDUFINA-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.60
Rot. Bonds1

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

4-ethyl-1,3-dihydropyrrole-2-thione (PubChem CID 59591466) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 4-ethyl-1,3-dihydropyrrole-2-thione.

Molecular Properties

Compound Name4-ethyl-1,3-dihydropyrrole-2-thione
PubChem CID59591466
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name4-ethyl-1,3-dihydropyrrole-2-thione
SMILESCCC1=CNC(=S)C1
InChIInChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyQTXLMQLZDUFINA-UHFFFAOYSA-N
XLogP1.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.60
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
4-ethyl-2,3-dihydro-1H-pyrrole
CID 21411195
4-(3-Aminopropyl)-1,3-dihydropyrrole-2-thione
CID 58309996
N-(2-methylprop-1-enyl)propanethioamide
CID 124101158
N-[(E)-2-methylbut-1-enyl]propanethioamide
CID 126714097
4-Methyl-1,3-dihydropyrrole-2-thione
CID 143697998
4-Propan-2-yl-1,2-dihydropyrrole-3-thione
CID 155297111
4-(3-Aminopropyl)-1,3-dihydropyrrole-2-thione;hydrochloride
CID 161517603
N-[(E)-2-methylbut-1-enyl]ethanethioamide
CID 164062010

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dihydropyrrole-2-thione?
The IUPAC name of 4-ethyl-1,3-dihydropyrrole-2-thione (CID 59591466) is 4-ethyl-1,3-dihydropyrrole-2-thione.
What is the SMILES notation for 4-ethyl-1,3-dihydropyrrole-2-thione?
The canonical SMILES for 4-ethyl-1,3-dihydropyrrole-2-thione is CCC1=CNC(=S)C1.
What is the InChIKey of 4-ethyl-1,3-dihydropyrrole-2-thione?
The InChIKey is QTXLMQLZDUFINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-ethyl-1,3-dihydropyrrole-2-thione?
4-ethyl-1,3-dihydropyrrole-2-thione has a molecular weight of 127.21 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dihydropyrrole-2-thione is sourced from PubChem (CID 59591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).