bis(1H-pyrrol-2-yl)methanethione

C9H8N2S — CID 3603769

IUPACbis(1H-pyrrol-2-yl)methanethione
SMILESS=C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C9H8N2S/c12-9(7-3-1-5-10-7)8-4-2-6-11-8/h1-6,10-11H
InChIKeyGZKUQYLJLFWZLO-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.11
Rot. Bonds2

About bis(1H-pyrrol-2-yl)methanethione

bis(1H-pyrrol-2-yl)methanethione (PubChem CID 3603769) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is bis(1H-pyrrol-2-yl)methanethione.

Molecular Properties

Compound Namebis(1H-pyrrol-2-yl)methanethione
PubChem CID3603769
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Namebis(1H-pyrrol-2-yl)methanethione
SMILESS=C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C9H8N2S/c12-9(7-3-1-5-10-7)8-4-2-6-11-8/h1-6,10-11H
InChIKeyGZKUQYLJLFWZLO-UHFFFAOYSA-N
XLogP2.11
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 bis(1H-pyrrol-2-yl)methanethione?
The IUPAC name of bis(1H-pyrrol-2-yl)methanethione (CID 3603769) is bis(1H-pyrrol-2-yl)methanethione.
What is the SMILES notation for bis(1H-pyrrol-2-yl)methanethione?
The canonical SMILES for bis(1H-pyrrol-2-yl)methanethione is S=C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of bis(1H-pyrrol-2-yl)methanethione?
The InChIKey is GZKUQYLJLFWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-9(7-3-1-5-10-7)8-4-2-6-11-8/h1-6,10-11H.
What are the key properties of bis(1H-pyrrol-2-yl)methanethione?
bis(1H-pyrrol-2-yl)methanethione has a molecular weight of 176.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-pyrrol-2-yl)methanethione is sourced from PubChem (CID 3603769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).