1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C13H11F3N2OS — CID 2796409

IUPAC1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1-7H,8H2,(H2,17,18,20)
InChIKeyQZRJSRJXPLWMQL-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.79
Rot. Bonds3

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

1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2796409) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2796409
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1-7H,8H2,(H2,17,18,20)
InChIKeyQZRJSRJXPLWMQL-UHFFFAOYSA-N
XLogP3.79
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2796409) is 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QZRJSRJXPLWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1-7H,8H2,(H2,17,18,20).
What are the key properties of 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 300.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2796409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).