4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide

C10H3F6N3S2 — CID 135153600

IUPAC4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide
SMILESFc1cc(F)c(F)c(NC(=S)c2snnc2C(F)F)c1F
InChIInChI=1S/C10H3F6N3S2/c11-2-1-3(12)5(14)6(4(2)13)17-10(20)8-7(9(15)16)18-19-21-8/h1,9H,(H,17,20)
InChIKeyMXRLBUXYWCINJO-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.82
Rot. Bonds3

About 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide (PubChem CID 135153600) has the molecular formula C10H3F6N3S2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide
PubChem CID135153600
Molecular FormulaC10H3F6N3S2
Molecular Weight343.28 g/mol
Exact Mass342.97
IUPAC Name4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide
SMILESFc1cc(F)c(F)c(NC(=S)c2snnc2C(F)F)c1F
InChIInChI=1S/C10H3F6N3S2/c11-2-1-3(12)5(14)6(4(2)13)17-10(20)8-7(9(15)16)18-19-21-8/h1,9H,(H,17,20)
InChIKeyMXRLBUXYWCINJO-UHFFFAOYSA-N
XLogP3.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide
CID 135153338
N-(4-chloro-3-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153411
4-(difluoromethyl)-N-[4-(dimethylamino)phenyl]thiadiazole-5-carbothioamide
CID 135153412
4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide
CID 135153479
4-(difluoromethyl)-N-(2,6-difluorophenyl)thiadiazole-5-carbothioamide
CID 135153498
4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
CID 135153508
4-(difluoromethyl)-N-(4-fluorophenyl)thiadiazole-5-carbothioamide
CID 135153554
N-(4-bromo-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135153560
N-(3-fluoro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
CID 135153563
4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
CID 135153614
4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carbothioamide
CID 135153630
4-(difluoromethyl)-N-(3-fluoro-5-methylphenyl)thiadiazole-5-carbothioamide
CID 135153635

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide (CID 135153600) is 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide is Fc1cc(F)c(F)c(NC(=S)c2snnc2C(F)F)c1F.
What is the InChIKey of 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide?
The InChIKey is MXRLBUXYWCINJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6N3S2/c11-2-1-3(12)5(14)6(4(2)13)17-10(20)8-7(9(15)16)18-19-21-8/h1,9H,(H,17,20).
What are the key properties of 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide has a molecular weight of 343.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(2,3,5,6-tetrafluorophenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).