4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide

C11H5F6N3S2 — CID 142383475

IUPAC4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFc1cc(C(F)(F)F)ccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C11H5F6N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21)
InChIKeyIIBBKTBXIDQCDS-UHFFFAOYSA-N
MW357.30 g/mol
LogP4.42
Rot. Bonds3

About 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 142383475) has the molecular formula C11H5F6N3S2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID142383475
Molecular FormulaC11H5F6N3S2
Molecular Weight357.30 g/mol
Exact Mass356.98
IUPAC Name4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
SMILESFc1cc(C(F)(F)F)ccc1NC(=S)c1snnc1C(F)F
InChIInChI=1S/C11H5F6N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21)
InChIKeyIIBBKTBXIDQCDS-UHFFFAOYSA-N
XLogP4.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide (CID 142383475) is 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is Fc1cc(C(F)(F)F)ccc1NC(=S)c1snnc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is IIBBKTBXIDQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3S2/c12-5-3-4(11(15,16)17)1-2-6(5)18-10(21)8-7(9(13)14)19-20-22-8/h1-3,9H,(H,18,21).
What are the key properties of 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 357.30 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 142383475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).