4-propan-2-yl-1,2-dihydropyrrole-3-thione

C7H11NS — CID 155297111

IUPAC4-propan-2-yl-1,2-dihydropyrrole-3-thione
SMILESCC(C)C1=CNCC1=S
InChIInChI=1S/C7H11NS/c1-5(2)6-3-8-4-7(6)9/h3,5,8H,4H2,1-2H3
InChIKeyRIFZKHWRSLSRQO-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.50
Rot. Bonds1

About 4-propan-2-yl-1,2-dihydropyrrole-3-thione

4-propan-2-yl-1,2-dihydropyrrole-3-thione (PubChem CID 155297111) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 4-propan-2-yl-1,2-dihydropyrrole-3-thione.

Molecular Properties

Compound Name4-propan-2-yl-1,2-dihydropyrrole-3-thione
PubChem CID155297111
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name4-propan-2-yl-1,2-dihydropyrrole-3-thione
SMILESCC(C)C1=CNCC1=S
InChIInChI=1S/C7H11NS/c1-5(2)6-3-8-4-7(6)9/h3,5,8H,4H2,1-2H3
InChIKeyRIFZKHWRSLSRQO-UHFFFAOYSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,2-dihydropyrrole-3-thione?
The IUPAC name of 4-propan-2-yl-1,2-dihydropyrrole-3-thione (CID 155297111) is 4-propan-2-yl-1,2-dihydropyrrole-3-thione.
What is the SMILES notation for 4-propan-2-yl-1,2-dihydropyrrole-3-thione?
The canonical SMILES for 4-propan-2-yl-1,2-dihydropyrrole-3-thione is CC(C)C1=CNCC1=S.
What is the InChIKey of 4-propan-2-yl-1,2-dihydropyrrole-3-thione?
The InChIKey is RIFZKHWRSLSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-5(2)6-3-8-4-7(6)9/h3,5,8H,4H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,2-dihydropyrrole-3-thione?
4-propan-2-yl-1,2-dihydropyrrole-3-thione has a molecular weight of 141.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,2-dihydropyrrole-3-thione is sourced from PubChem (CID 155297111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).