3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione

C13H14N2S — CID 62408627

IUPAC3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione
SMILESCC1CC1n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H14N2S/c1-9-7-11(9)15-12(8-14-13(15)16)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3,(H,14,16)
InChIKeyHQJXPBVLYJLWHH-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.79
Rot. Bonds2

About 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione

3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 62408627) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID62408627
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione
SMILESCC1CC1n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H14N2S/c1-9-7-11(9)15-12(8-14-13(15)16)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3,(H,14,16)
InChIKeyHQJXPBVLYJLWHH-UHFFFAOYSA-N
XLogP3.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.79
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-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione (CID 62408627) is 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione is CC1CC1n1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is HQJXPBVLYJLWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-9-7-11(9)15-12(8-14-13(15)16)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3,(H,14,16).
What are the key properties of 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione?
3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 230.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 62408627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).