imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione

C17H22N2O4S — CID 141320594

IUPACimidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione
SMILESCOc1ccc(OCC(OC(=S)On2ccnc2)C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)15(22-16(24)23-19-10-9-18-12-19)11-21-14-7-5-13(20-4)6-8-14/h5-10,12,15H,11H2,1-4H3
InChIKeyBNQBDYRNGXNZNC-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.12
Rot. Bonds6

About imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione

imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione (PubChem CID 141320594) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione.

Molecular Properties

Compound Nameimidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione
PubChem CID141320594
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameimidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione
SMILESCOc1ccc(OCC(OC(=S)On2ccnc2)C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)15(22-16(24)23-19-10-9-18-12-19)11-21-14-7-5-13(20-4)6-8-14/h5-10,12,15H,11H2,1-4H3
InChIKeyBNQBDYRNGXNZNC-UHFFFAOYSA-N
XLogP3.12
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-butylphenoxy)-3,3-dimethylbutan-2-yl] imidazole-1-carboxylate
CID 14180192
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]imidazole
CID 57402760
[1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-yl] imidazole-1-carboxylate
CID 14181966
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 93233544
1-imidazol-1-yl-4-(4-methoxyphenyl)-2-methylbutan-2-ol
CID 22763056
1-[(1R)-1-[(1R)-1,2-bis(4-methoxyphenyl)ethoxy]ethyl]imidazole
CID 95988616
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
2-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]aniline
CID 43673464
1-imidazol-1-yl-N-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-2-amine
CID 131951878

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione?
The IUPAC name of imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione (CID 141320594) is imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione.
What is the SMILES notation for imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione?
The canonical SMILES for imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione is COc1ccc(OCC(OC(=S)On2ccnc2)C(C)(C)C)cc1.
What is the InChIKey of imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione?
The InChIKey is BNQBDYRNGXNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)15(22-16(24)23-19-10-9-18-12-19)11-21-14-7-5-13(20-4)6-8-14/h5-10,12,15H,11H2,1-4H3.
What are the key properties of imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione?
imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione has a molecular weight of 350.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yloxy-[1-(4-methoxyphenoxy)-3,3-dimethylbutan-2-yl]oxymethanethione is sourced from PubChem (CID 141320594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).