3,3,4-trimethyl-1H-pyrrole-2-thione

C7H11NS — CID 5372633

IUPAC3,3,4-trimethyl-1H-pyrrole-2-thione
SMILESCC1=CNC(=S)C1(C)C
InChIInChI=1S/C7H11NS/c1-5-4-8-6(9)7(5,2)3/h4H,1-3H3,(H,8,9)
InChIKeyBSXHBRKNLWAVKI-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.85
Rot. Bonds

About 3,3,4-trimethyl-1H-pyrrole-2-thione

3,3,4-trimethyl-1H-pyrrole-2-thione (PubChem CID 5372633) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3,3,4-trimethyl-1H-pyrrole-2-thione.

Molecular Properties

Compound Name3,3,4-trimethyl-1H-pyrrole-2-thione
PubChem CID5372633
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3,3,4-trimethyl-1H-pyrrole-2-thione
SMILESCC1=CNC(=S)C1(C)C
InChIInChI=1S/C7H11NS/c1-5-4-8-6(9)7(5,2)3/h4H,1-3H3,(H,8,9)
InChIKeyBSXHBRKNLWAVKI-UHFFFAOYSA-N
XLogP1.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.85
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 3,3,4-trimethyl-1H-pyrrole-2-thione?
The IUPAC name of 3,3,4-trimethyl-1H-pyrrole-2-thione (CID 5372633) is 3,3,4-trimethyl-1H-pyrrole-2-thione.
What is the SMILES notation for 3,3,4-trimethyl-1H-pyrrole-2-thione?
The canonical SMILES for 3,3,4-trimethyl-1H-pyrrole-2-thione is CC1=CNC(=S)C1(C)C.
What is the InChIKey of 3,3,4-trimethyl-1H-pyrrole-2-thione?
The InChIKey is BSXHBRKNLWAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-5-4-8-6(9)7(5,2)3/h4H,1-3H3,(H,8,9).
What are the key properties of 3,3,4-trimethyl-1H-pyrrole-2-thione?
3,3,4-trimethyl-1H-pyrrole-2-thione has a molecular weight of 141.24 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-1H-pyrrole-2-thione is sourced from PubChem (CID 5372633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).