6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol

C6H8N2S — CID 3080452

IUPAC6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol
SMILESSc1cn2c(n1)CCC2
InChIInChI=1S/C6H8N2S/c9-6-4-8-3-1-2-5(8)7-6/h4,9H,1-3H2
InChIKeyPQPFQDNMAGEJKB-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.12
Rot. Bonds

About 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol

6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol (PubChem CID 3080452) has the molecular formula C6H8N2S and a molecular weight of 140.21 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol
PubChem CID3080452
Molecular FormulaC6H8N2S
Molecular Weight140.21 g/mol
Exact Mass140.04
IUPAC Name6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol
SMILESSc1cn2c(n1)CCC2
InChIInChI=1S/C6H8N2S/c9-6-4-8-3-1-2-5(8)7-6/h4,9H,1-3H2
InChIKeyPQPFQDNMAGEJKB-UHFFFAOYSA-N
XLogP1.12
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol?
The IUPAC name of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol (CID 3080452) is 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol.
What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol?
The canonical SMILES for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol is Sc1cn2c(n1)CCC2.
What is the InChIKey of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol?
The InChIKey is PQPFQDNMAGEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S/c9-6-4-8-3-1-2-5(8)7-6/h4,9H,1-3H2.
What are the key properties of 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol?
6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol has a molecular weight of 140.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-thiol is sourced from PubChem (CID 3080452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).