1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

C15H16F3N3OS — CID 19687464

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)c1cc(NC(=S)Nc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C15H16F3N3OS/c1-14(2,3)11-8-12(21-22-11)20-13(23)19-10-7-5-4-6-9(10)15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,23)
InChIKeyANQBPJYWYDMYGT-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.80
Rot. Bonds2

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687464) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687464
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)c1cc(NC(=S)Nc2ccccc2C(F)(F)F)no1
InChIInChI=1S/C15H16F3N3OS/c1-14(2,3)11-8-12(21-22-11)20-13(23)19-10-7-5-4-6-9(10)15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,23)
InChIKeyANQBPJYWYDMYGT-UHFFFAOYSA-N
XLogP4.80
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 978007
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
CID 19687473
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209557
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
CID 19687440
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17375392
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethylphenyl)urea
CID 17378544
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108983363

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19687464) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is CC(C)(C)c1cc(NC(=S)Nc2ccccc2C(F)(F)F)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ANQBPJYWYDMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-14(2,3)11-8-12(21-22-11)20-13(23)19-10-7-5-4-6-9(10)15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 343.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).