2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide

C10H6F3N3OS — CID 168862218

IUPAC2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1-c1noc(C(F)(F)F)n1
InChIInChI=1S/C10H6F3N3OS/c11-10(12,13)9-15-8(16-17-9)6-4-2-1-3-5(6)7(14)18/h1-4H,(H2,14,18)
InChIKeySCEZFAFOIWIVOZ-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.39
Rot. Bonds2

About 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide

2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide (PubChem CID 168862218) has the molecular formula C10H6F3N3OS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
PubChem CID168862218
Molecular FormulaC10H6F3N3OS
Molecular Weight273.24 g/mol
Exact Mass273.02
IUPAC Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1-c1noc(C(F)(F)F)n1
InChIInChI=1S/C10H6F3N3OS/c11-10(12,13)9-15-8(16-17-9)6-4-2-1-3-5(6)7(14)18/h1-4H,(H2,14,18)
InChIKeySCEZFAFOIWIVOZ-UHFFFAOYSA-N
XLogP2.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 50853279
2-(4-bromonaphthalen-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729381
2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729542
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798669
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide
CID 151236696
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
CID 161410790
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 113308039
2-(1,3-benzothiazol-5-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729449
1-phenyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 164529336

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide?
The IUPAC name of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide (CID 168862218) is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide is NC(=S)c1ccccc1-c1noc(C(F)(F)F)n1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide?
The InChIKey is SCEZFAFOIWIVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3OS/c11-10(12,13)9-15-8(16-17-9)6-4-2-1-3-5(6)7(14)18/h1-4H,(H2,14,18).
What are the key properties of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide?
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide has a molecular weight of 273.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 168862218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).