3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione

C9H14N2S — CID 164652877

IUPAC3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione
SMILESCC1CC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C9H14N2S/c1-7-4-8(5-7)6-11-3-2-10-9(11)12/h2-3,7-8H,4-6H2,1H3,(H,10,12)
InChIKeyGFKVLQSDLRIKCJ-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.59
Rot. Bonds2

About 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione

3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione (PubChem CID 164652877) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione
PubChem CID164652877
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione
SMILESCC1CC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C9H14N2S/c1-7-4-8(5-7)6-11-3-2-10-9(11)12/h2-3,7-8H,4-6H2,1H3,(H,10,12)
InChIKeyGFKVLQSDLRIKCJ-UHFFFAOYSA-N
XLogP2.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione (CID 164652877) is 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione is CC1CC(Cn2cc[nH]c2=S)C1.
What is the InChIKey of 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione?
The InChIKey is GFKVLQSDLRIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-4-8(5-7)6-11-3-2-10-9(11)12/h2-3,7-8H,4-6H2,1H3,(H,10,12).
What are the key properties of 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione?
3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclobutyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 164652877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).