1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea

C18H13Cl2F4N3OS — CID 169227816

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C18H13Cl2F4N3OS/c1-25-16(29)26-14-3-2-9(4-13(14)21)15-8-17(28-27-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H2,25,26,29)
InChIKeyITWLDAWDMAUGIC-UHFFFAOYSA-N
MW466.29 g/mol
LogP5.63
Rot. Bonds3

About 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea (PubChem CID 169227816) has the molecular formula C18H13Cl2F4N3OS and a molecular weight of 466.29 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea
PubChem CID169227816
Molecular FormulaC18H13Cl2F4N3OS
Molecular Weight466.29 g/mol
Exact Mass465.01
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C18H13Cl2F4N3OS/c1-25-16(29)26-14-3-2-9(4-13(14)21)15-8-17(28-27-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H2,25,26,29)
InChIKeyITWLDAWDMAUGIC-UHFFFAOYSA-N
XLogP5.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 55.63
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-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 169227804
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 169227807
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 169227821
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
CID 58533521
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]pyridine-2-carboxamide
CID 59355597
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid
CID 175393506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea (CID 169227816) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea is CNC(=S)Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea?
The InChIKey is ITWLDAWDMAUGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F4N3OS/c1-25-16(29)26-14-3-2-9(4-13(14)21)15-8-17(28-27-15,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7H,8H2,1H3,(H2,25,26,29).
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea?
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea has a molecular weight of 466.29 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-methylthiourea is sourced from PubChem (CID 169227816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).