N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide

C16H18F3N3O2S — CID 57285692

IUPACN-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
SMILESFC(F)(F)c1cccc(C2=CC(CNC(=S)N3CCOCC3)ON2)c1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)12-3-1-2-11(8-12)14-9-13(24-21-14)10-20-15(25)22-4-6-23-7-5-22/h1-3,8-9,13,21H,4-7,10H2,(H,20,25)
InChIKeyWNSURGQNDZMYDQ-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.16
Rot. Bonds3

About N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide

N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide (PubChem CID 57285692) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
PubChem CID57285692
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
SMILESFC(F)(F)c1cccc(C2=CC(CNC(=S)N3CCOCC3)ON2)c1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)12-3-1-2-11(8-12)14-9-13(24-21-14)10-20-15(25)22-4-6-23-7-5-22/h1-3,8-9,13,21H,4-7,10H2,(H,20,25)
InChIKeyWNSURGQNDZMYDQ-UHFFFAOYSA-N
XLogP2.16
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 56999532
2-[3-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
CID 57142421
4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 141166932
N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291442
N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291482
N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
CID 57046391
N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
CID 57203002
3-[(4-ethylmorpholin-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114400972

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide?
The IUPAC name of N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide (CID 57285692) is N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide is FC(F)(F)c1cccc(C2=CC(CNC(=S)N3CCOCC3)ON2)c1.
What is the InChIKey of N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide?
The InChIKey is WNSURGQNDZMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c17-16(18,19)12-3-1-2-11(8-12)14-9-13(24-21-14)10-20-15(25)22-4-6-23-7-5-22/h1-3,8-9,13,21H,4-7,10H2,(H,20,25).
What are the key properties of N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide?
N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide has a molecular weight of 373.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 57285692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).