3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione

C9H12N2S — CID 130791762

IUPAC3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CC2CC2C1
InChIInChI=1S/C9H12N2S/c12-9-10-1-2-11(9)8-4-6-3-7(6)5-8/h1-2,6-8H,3-5H2,(H,10,12)
InChIKeyUKZKRVBLHSJWNH-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.52
Rot. Bonds1

About 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione

3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione (PubChem CID 130791762) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
PubChem CID130791762
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CC2CC2C1
InChIInChI=1S/C9H12N2S/c12-9-10-1-2-11(9)8-4-6-3-7(6)5-8/h1-2,6-8H,3-5H2,(H,10,12)
InChIKeyUKZKRVBLHSJWNH-UHFFFAOYSA-N
XLogP2.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione (CID 130791762) is 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione is S=c1[nH]ccn1C1CC2CC2C1.
What is the InChIKey of 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The InChIKey is UKZKRVBLHSJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c12-9-10-1-2-11(9)8-4-6-3-7(6)5-8/h1-2,6-8H,3-5H2,(H,10,12).
What are the key properties of 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione has a molecular weight of 180.28 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione is sourced from PubChem (CID 130791762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).