5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide

C12H8F3NOS — CID 94280906

IUPAC5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H8F3NOS/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(17-9)11(16)18/h1-6H,(H2,16,18)
InChIKeyOAVUXMMVLWDRIN-UHFFFAOYSA-N
MW271.26 g/mol
LogP3.60
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide

5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide (PubChem CID 94280906) has the molecular formula C12H8F3NOS and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide
PubChem CID94280906
Molecular FormulaC12H8F3NOS
Molecular Weight271.26 g/mol
Exact Mass271.03
IUPAC Name5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H8F3NOS/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(17-9)11(16)18/h1-6H,(H2,16,18)
InChIKeyOAVUXMMVLWDRIN-UHFFFAOYSA-N
XLogP3.60
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide (CID 94280906) is 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide is NC(=S)c1ccc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide?
The InChIKey is OAVUXMMVLWDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NOS/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(17-9)11(16)18/h1-6H,(H2,16,18).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide?
5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide has a molecular weight of 271.26 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide is sourced from PubChem (CID 94280906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).