1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea

C12H11F3N4O2S — CID 144838811

IUPAC1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cccc(C(F)(F)F)c1SCc1ncco1
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)7-2-1-3-8(18-11(20)19-16)10(7)22-6-9-17-4-5-21-9/h1-5H,6,16H2,(H2,18,19,20)
InChIKeyZBFNOJLDRCEJNU-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.98
Rot. Bonds4

About 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea

1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 144838811) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID144838811
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1cccc(C(F)(F)F)c1SCc1ncco1
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)7-2-1-3-8(18-11(20)19-16)10(7)22-6-9-17-4-5-21-9/h1-5H,6,16H2,(H2,18,19,20)
InChIKeyZBFNOJLDRCEJNU-UHFFFAOYSA-N
XLogP2.98
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea (CID 144838811) is 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea is NNC(=O)Nc1cccc(C(F)(F)F)c1SCc1ncco1.
What is the InChIKey of 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZBFNOJLDRCEJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c13-12(14,15)7-2-1-3-8(18-11(20)19-16)10(7)22-6-9-17-4-5-21-9/h1-5H,6,16H2,(H2,18,19,20).
What are the key properties of 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 332.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144838811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).