2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide

C15H10F3NOS — CID 87378591

IUPAC2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide
SMILESNC(=O)c1ccccc1C(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)10-7-5-9(6-8-10)13(21)11-3-1-2-4-12(11)14(19)20/h1-8H,(H2,19,20)
InChIKeyBOCPJWHNDFCUKB-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.57
Rot. Bonds3

About 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide

2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide (PubChem CID 87378591) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide
PubChem CID87378591
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide
SMILESNC(=O)c1ccccc1C(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)10-7-5-9(6-8-10)13(21)11-3-1-2-4-12(11)14(19)20/h1-8H,(H2,19,20)
InChIKeyBOCPJWHNDFCUKB-UHFFFAOYSA-N
XLogP3.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
(2-fluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 57261811
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
(2-iodophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970696
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
CID 161391832
CID 161391832
2-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 140533162
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014
CID 175394574
CID 175394574
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 26950715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide?
The IUPAC name of 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide (CID 87378591) is 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide.
What is the SMILES notation for 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide?
The canonical SMILES for 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide is NC(=O)c1ccccc1C(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide?
The InChIKey is BOCPJWHNDFCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c16-15(17,18)10-7-5-9(6-8-10)13(21)11-3-1-2-4-12(11)14(19)20/h1-8H,(H2,19,20).
What are the key properties of 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide?
2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide has a molecular weight of 309.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide is sourced from PubChem (CID 87378591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).