1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione

C26H24N2OS — CID 159392368

IUPAC1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
SMILESS=C(Cc1ccccc1)Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIInChI=1S/C26H24N2OS/c30-23(16-21-6-2-1-3-7-21)17-22-12-10-20(11-13-22)14-15-29-26-9-5-4-8-24(26)25-18-27-19-28-25/h1-13,18-19H,14-17H2,(H,27,28)
InChIKeyLMGWZCBRSSGMBO-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.85
Rot. Bonds9

About 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione

1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione (PubChem CID 159392368) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione.

Molecular Properties

Compound Name1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
PubChem CID159392368
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
SMILESS=C(Cc1ccccc1)Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIInChI=1S/C26H24N2OS/c30-23(16-21-6-2-1-3-7-21)17-22-12-10-20(11-13-22)14-15-29-26-9-5-4-8-24(26)25-18-27-19-28-25/h1-13,18-19H,14-17H2,(H,27,28)
InChIKeyLMGWZCBRSSGMBO-UHFFFAOYSA-N
XLogP5.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[4-(benzylsulfonylmethyl)phenyl]ethoxy]phenyl]-1H-imidazole
CID 147036147
4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]-N-methylaniline
CID 143884976
5-[2-[2-(4-thiophen-3-ylphenyl)ethoxy]phenyl]-1H-imidazole
CID 52933449
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
CID 159470931
4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
CID 52934164
5-[2-(2-pyrrol-1-ylethoxy)phenyl]-1H-imidazole
CID 58294140
5-[2-(2-thiophen-2-ylethoxy)phenyl]-1H-imidazole
CID 52933204
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]pyrrolidin-2-one
CID 70926091
N-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]pyrimidin-2-amine
CID 67222889
2-[2-(1H-imidazol-5-yl)phenoxy]acetaldehyde
CID 143884984
S-[4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]phenyl]thiohydroxylamine
CID 143884941
1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
CID 86673016

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione?
The IUPAC name of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione (CID 159392368) is 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione.
What is the SMILES notation for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione?
The canonical SMILES for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione is S=C(Cc1ccccc1)Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1.
What is the InChIKey of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione?
The InChIKey is LMGWZCBRSSGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c30-23(16-21-6-2-1-3-7-21)17-22-12-10-20(11-13-22)14-15-29-26-9-5-4-8-24(26)25-18-27-19-28-25/h1-13,18-19H,14-17H2,(H,27,28).
What are the key properties of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione?
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione has a molecular weight of 412.56 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione is sourced from PubChem (CID 159392368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).