N-phenyl-4-(trifluoromethyl)benzenecarbothioamide

C14H10F3NS — CID 155670662

IUPACN-phenyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESFC(F)(F)c1ccc(C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H10F3NS/c15-14(16,17)11-8-6-10(7-9-11)13(19)18-12-4-2-1-3-5-12/h1-9H,(H,18,19)
InChIKeyMTSZEVZBAVDTSE-UHFFFAOYSA-N
MW281.30 g/mol
LogP4.49
Rot. Bonds2

About N-phenyl-4-(trifluoromethyl)benzenecarbothioamide

N-phenyl-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 155670662) has the molecular formula C14H10F3NS and a molecular weight of 281.30 g/mol. Its IUPAC name is N-phenyl-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-phenyl-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID155670662
Molecular FormulaC14H10F3NS
Molecular Weight281.30 g/mol
Exact Mass281.05
IUPAC NameN-phenyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESFC(F)(F)c1ccc(C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H10F3NS/c15-14(16,17)11-8-6-10(7-9-11)13(19)18-12-4-2-1-3-5-12/h1-9H,(H,18,19)
InChIKeyMTSZEVZBAVDTSE-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-phenyl-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-phenyl-4-(trifluoromethyl)benzenecarbothioamide (CID 155670662) is N-phenyl-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-phenyl-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-phenyl-4-(trifluoromethyl)benzenecarbothioamide is FC(F)(F)c1ccc(C(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-phenyl-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is MTSZEVZBAVDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NS/c15-14(16,17)11-8-6-10(7-9-11)13(19)18-12-4-2-1-3-5-12/h1-9H,(H,18,19).
What are the key properties of N-phenyl-4-(trifluoromethyl)benzenecarbothioamide?
N-phenyl-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 281.30 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 155670662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).