N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

C11H5BrF5N3OS2 — CID 135153673

IUPACN-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C11H5BrF5N3OS2/c12-5-2-1-4(21-11(15,16)17)3-6(5)18-10(22)8-7(9(13)14)19-20-23-8/h1-3,9H,(H,18,22)
InChIKeyDFSLRQOYPYICOU-UHFFFAOYSA-N
MW434.21 g/mol
LogP4.92
Rot. Bonds4

About N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153673) has the molecular formula C11H5BrF5N3OS2 and a molecular weight of 434.21 g/mol. Its IUPAC name is N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153673
Molecular FormulaC11H5BrF5N3OS2
Molecular Weight434.21 g/mol
Exact Mass432.90
IUPAC NameN-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C11H5BrF5N3OS2/c12-5-2-1-4(21-11(15,16)17)3-6(5)18-10(22)8-7(9(13)14)19-20-23-8/h1-3,9H,(H,18,22)
InChIKeyDFSLRQOYPYICOU-UHFFFAOYSA-N
XLogP4.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153673) is N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is FC(F)c1nnsc1C(=S)Nc1cc(OC(F)(F)F)ccc1Br.
What is the InChIKey of N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is DFSLRQOYPYICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF5N3OS2/c12-5-2-1-4(21-11(15,16)17)3-6(5)18-10(22)8-7(9(13)14)19-20-23-8/h1-3,9H,(H,18,22).
What are the key properties of N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 434.21 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-5-(trifluoromethoxy)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).