3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione

C15H18N2S — CID 114109212

IUPAC3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCC1
InChIInChI=1S/C15H18N2S/c1-15(8-5-9-15)11-17-13(10-16-14(17)18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18)
InChIKeyGSMNZCAHGQGGOO-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.40
Rot. Bonds3

About 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione

3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 114109212) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID114109212
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCC1
InChIInChI=1S/C15H18N2S/c1-15(8-5-9-15)11-17-13(10-16-14(17)18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18)
InChIKeyGSMNZCAHGQGGOO-UHFFFAOYSA-N
XLogP4.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Imidazole-2-thiol, 4-phenyl-
CID 1132611
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
1-benzyl-1H-imidazole-2-thiol
CID 667838
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
CID 3022078
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
1-Benzyl-5-ethyl-1,3,5-triazinane-2-thione
CID 751669
N,N-dimethyl-N'-(4-methylbenzyl)thiourea
CID 2737949
1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol
CID 4962104
5-Benzyl-1-ethyl-1,3,5-triazinane-2-thione
CID 686867
1-Benzyl-5-propyl-1,3,5-triazinane-2-thione
CID 751730

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione (CID 114109212) is 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione is CC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCC1.
What is the InChIKey of 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is GSMNZCAHGQGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-15(8-5-9-15)11-17-13(10-16-14(17)18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18).
What are the key properties of 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione?
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 258.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 114109212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).