1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol

C18H24N2O2S — CID 19704243

IUPAC1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol
SMILESC=CC(O)c1[nH]c(CCCC)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-6-7-16-19-17(15(21)5-2)18(20-16)23-12-13-8-10-14(22-3)11-9-13/h5,8-11,15,21H,2,4,6-7,12H2,1,3H3,(H,19,20)
InChIKeyYLAGCHBFUNGAHI-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.27
Rot. Bonds9

About 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol

1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol (PubChem CID 19704243) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol
PubChem CID19704243
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol
SMILESC=CC(O)c1[nH]c(CCCC)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-6-7-16-19-17(15(21)5-2)18(20-16)23-12-13-8-10-14(22-3)11-9-13/h5,8-11,15,21H,2,4,6-7,12H2,1,3H3,(H,19,20)
InChIKeyYLAGCHBFUNGAHI-UHFFFAOYSA-N
XLogP4.27
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol?
The IUPAC name of 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol (CID 19704243) is 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol is C=CC(O)c1[nH]c(CCCC)nc1SCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol?
The InChIKey is YLAGCHBFUNGAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-6-7-16-19-17(15(21)5-2)18(20-16)23-12-13-8-10-14(22-3)11-9-13/h5,8-11,15,21H,2,4,6-7,12H2,1,3H3,(H,19,20).
What are the key properties of 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol?
1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol has a molecular weight of 332.47 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 19704243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).