4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide

C12H8F3NS2 — CID 2740400

IUPAC4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide
SMILESNC(=S)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C12H8F3NS2/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H2,16,17)
InChIKeyDRTYFPHIADZSGI-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.07
Rot. Bonds2

About 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide

4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide (PubChem CID 2740400) has the molecular formula C12H8F3NS2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide.

Molecular Properties

Compound Name4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide
PubChem CID2740400
Molecular FormulaC12H8F3NS2
Molecular Weight287.33 g/mol
Exact Mass287.01
IUPAC Name4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide
SMILESNC(=S)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C12H8F3NS2/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H2,16,17)
InChIKeyDRTYFPHIADZSGI-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.07
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 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide?
The IUPAC name of 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide (CID 2740400) is 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide.
What is the SMILES notation for 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide?
The canonical SMILES for 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide is NC(=S)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide?
The InChIKey is DRTYFPHIADZSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NS2/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H2,16,17).
What are the key properties of 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide?
4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide has a molecular weight of 287.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(trifluoromethyl)thiophene-2-carbothioamide is sourced from PubChem (CID 2740400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).