2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea

C14H13F6N3OS — CID 57142421

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
SMILESNC(=S)NCCC1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NO1
InChIInChI=1S/C14H13F6N3OS/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11-6-10(24-23-11)1-2-22-12(21)25/h3-6,10,23H,1-2H2,(H3,21,22,25)
InChIKeyTZKKURJLBKPGNG-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.19
Rot. Bonds4

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea

2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea (PubChem CID 57142421) has the molecular formula C14H13F6N3OS and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
PubChem CID57142421
Molecular FormulaC14H13F6N3OS
Molecular Weight385.33 g/mol
Exact Mass385.07
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
SMILESNC(=S)NCCC1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NO1
InChIInChI=1S/C14H13F6N3OS/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11-6-10(24-23-11)1-2-22-12(21)25/h3-6,10,23H,1-2H2,(H3,21,22,25)
InChIKeyTZKKURJLBKPGNG-UHFFFAOYSA-N
XLogP3.19
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 57256240
N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
CID 57285692
1-[2-[3-(2,5-Diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
CID 57306115

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea (CID 57142421) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea is NC(=S)NCCC1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NO1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea?
The InChIKey is TZKKURJLBKPGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3OS/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)11-6-10(24-23-11)1-2-22-12(21)25/h3-6,10,23H,1-2H2,(H3,21,22,25).
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea has a molecular weight of 385.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea is sourced from PubChem (CID 57142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).