[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea

C18H16FN3OS — CID 15676038

IUPAC[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(N)=S)on1
InChIInChI=1S/C18H16FN3OS/c1-11(16-10-17(23-22-16)21-18(20)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-11H,1H3,(H3,20,21,24)
InChIKeyKXPSGILGGTVSQA-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.29
Rot. Bonds4

About [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea

[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea (PubChem CID 15676038) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea.

Molecular Properties

Compound Name[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea
PubChem CID15676038
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(N)=S)on1
InChIInChI=1S/C18H16FN3OS/c1-11(16-10-17(23-22-16)21-18(20)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-11H,1H3,(H3,20,21,24)
InChIKeyKXPSGILGGTVSQA-UHFFFAOYSA-N
XLogP4.29
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea?
The IUPAC name of [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea (CID 15676038) is [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea.
What is the SMILES notation for [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea?
The canonical SMILES for [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(N)=S)on1.
What is the InChIKey of [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea?
The InChIKey is KXPSGILGGTVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-11(16-10-17(23-22-16)21-18(20)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-11H,1H3,(H3,20,21,24).
What are the key properties of [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea?
[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea has a molecular weight of 341.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]thiourea is sourced from PubChem (CID 15676038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).