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

C18H22N2O2S — CID 19704254

IUPAC1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1[nH]c(CCCC)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C18H22N2O2S/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/h5,8-11H,2,4,6-7,12H2,1,3H3,(H,19,20)
InChIKeyFIOHKHOXCKAFNE-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.42
Rot. Bonds9

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

1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one (PubChem CID 19704254) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one
PubChem CID19704254
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1[nH]c(CCCC)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C18H22N2O2S/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/h5,8-11H,2,4,6-7,12H2,1,3H3,(H,19,20)
InChIKeyFIOHKHOXCKAFNE-UHFFFAOYSA-N
XLogP4.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-one?
The IUPAC name of 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one (CID 19704254) is 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one 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-one?
The InChIKey is FIOHKHOXCKAFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/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/h5,8-11H,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-one?
1-[2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazol-5-yl]prop-2-en-1-one has a molecular weight of 330.45 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 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-one is sourced from PubChem (CID 19704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).