1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C11H13F3N2OS — CID 4552916

IUPAC1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOCCNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2OS/c1-17-7-6-15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,16,18)
InChIKeyLUDDZCGITJFTIV-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.64
Rot. Bonds4

About 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 4552916) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID4552916
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOCCNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2OS/c1-17-7-6-15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,16,18)
InChIKeyLUDDZCGITJFTIV-UHFFFAOYSA-N
XLogP2.64
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 4552916) is 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is COCCNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LUDDZCGITJFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-17-7-6-15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5H,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 278.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4552916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).