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

C10H2F7N3S2 — CID 135153479

IUPAC4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide
SMILESFc1c(F)c(F)c(NC(=S)c2snnc2C(F)F)c(F)c1F
InChIInChI=1S/C10H2F7N3S2/c11-1-2(12)4(14)6(5(15)3(1)13)18-10(21)8-7(9(16)17)19-20-22-8/h9H,(H,18,21)
InChIKeyJJPWNPPCVVELKU-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.96
Rot. Bonds3

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

4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide (PubChem CID 135153479) has the molecular formula C10H2F7N3S2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide
PubChem CID135153479
Molecular FormulaC10H2F7N3S2
Molecular Weight361.27 g/mol
Exact Mass360.96
IUPAC Name4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide
SMILESFc1c(F)c(F)c(NC(=S)c2snnc2C(F)F)c(F)c1F
InChIInChI=1S/C10H2F7N3S2/c11-1-2(12)4(14)6(5(15)3(1)13)18-10(21)8-7(9(16)17)19-20-22-8/h9H,(H,18,21)
InChIKeyJJPWNPPCVVELKU-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide (CID 135153479) is 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide is Fc1c(F)c(F)c(NC(=S)c2snnc2C(F)F)c(F)c1F.
What is the InChIKey of 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide?
The InChIKey is JJPWNPPCVVELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F7N3S2/c11-1-2(12)4(14)6(5(15)3(1)13)18-10(21)8-7(9(16)17)19-20-22-8/h9H,(H,18,21).
What are the key properties of 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide has a molecular weight of 361.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).