4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione

C14H18N2OS — CID 81339220

IUPAC4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)12-9-15-13(18)16(12)10-6-5-7-11(8-10)17-4/h5-9H,1-4H3,(H,15,18)
InChIKeyOKGUZQWPMYUSCW-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.84
Rot. Bonds2

About 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 81339220) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID81339220
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)12-9-15-13(18)16(12)10-6-5-7-11(8-10)17-4/h5-9H,1-4H3,(H,15,18)
InChIKeyOKGUZQWPMYUSCW-UHFFFAOYSA-N
XLogP3.84
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
CID 81335121
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
CID 81339504
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
CID 81339027
3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81335192
4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
CID 103416306
4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile
CID 104849743
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
3-(3-methoxyphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82475750
1-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296550
6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
CID 66064722
1-(3-methoxyphenyl)pyrrolidine-2-thione
CID 14089758
3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81335677

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione (CID 81339220) is 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione is COc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1.
What is the InChIKey of 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is OKGUZQWPMYUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2,3)12-9-15-13(18)16(12)10-6-5-7-11(8-10)17-4/h5-9H,1-4H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 262.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).