di(pyrrol-1-yl)methanethione

C9H8N2S — CID 11615273

IUPACdi(pyrrol-1-yl)methanethione
SMILESS=C(n1cccc1)n1cccc1
InChIInChI=1S/C9H8N2S/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H
InChIKeyNETIFAYHIMADBD-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.97
Rot. Bonds

About di(pyrrol-1-yl)methanethione

di(pyrrol-1-yl)methanethione (PubChem CID 11615273) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is di(pyrrol-1-yl)methanethione.

Molecular Properties

Compound Namedi(pyrrol-1-yl)methanethione
PubChem CID11615273
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Namedi(pyrrol-1-yl)methanethione
SMILESS=C(n1cccc1)n1cccc1
InChIInChI=1S/C9H8N2S/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H
InChIKeyNETIFAYHIMADBD-UHFFFAOYSA-N
XLogP1.97
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 di(pyrrol-1-yl)methanethione?
The IUPAC name of di(pyrrol-1-yl)methanethione (CID 11615273) is di(pyrrol-1-yl)methanethione.
What is the SMILES notation for di(pyrrol-1-yl)methanethione?
The canonical SMILES for di(pyrrol-1-yl)methanethione is S=C(n1cccc1)n1cccc1.
What is the InChIKey of di(pyrrol-1-yl)methanethione?
The InChIKey is NETIFAYHIMADBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H.
What are the key properties of di(pyrrol-1-yl)methanethione?
di(pyrrol-1-yl)methanethione has a molecular weight of 176.24 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(pyrrol-1-yl)methanethione is sourced from PubChem (CID 11615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).