N-benzyl-4-(trifluoromethyl)benzenecarbothioamide

C15H12F3NS — CID 16723178

IUPACN-benzyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESFC(F)(F)c1ccc(C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H12F3NS/c16-15(17,18)13-8-6-12(7-9-13)14(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyNEZJOQUYBNABRM-UHFFFAOYSA-N
MW295.33 g/mol
LogP4.17
Rot. Bonds3

About N-benzyl-4-(trifluoromethyl)benzenecarbothioamide

N-benzyl-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 16723178) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is N-benzyl-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID16723178
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC NameN-benzyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESFC(F)(F)c1ccc(C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H12F3NS/c16-15(17,18)13-8-6-12(7-9-13)14(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyNEZJOQUYBNABRM-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 54.17
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-benzyl-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-benzyl-4-(trifluoromethyl)benzenecarbothioamide (CID 16723178) is N-benzyl-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-benzyl-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-benzyl-4-(trifluoromethyl)benzenecarbothioamide is FC(F)(F)c1ccc(C(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is NEZJOQUYBNABRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS/c16-15(17,18)13-8-6-12(7-9-13)14(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of N-benzyl-4-(trifluoromethyl)benzenecarbothioamide?
N-benzyl-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 295.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 16723178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).