S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate

C14H2F10N2O2S — CID 87473950

IUPACS-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)SC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H2F10N2O2S/c15-1-3(17)7(21)11(8(22)4(1)18)25-13(27)29-14(28)26-12-9(23)5(19)2(16)6(20)10(12)24/h(H,25,27)(H,26,28)
InChIKeyVOJATJODEPKXTH-UHFFFAOYSA-N
MW452.23 g/mol
LogP5.57
Rot. Bonds2

About S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate

S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate (PubChem CID 87473950) has the molecular formula C14H2F10N2O2S and a molecular weight of 452.23 g/mol. Its IUPAC name is S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate.

Molecular Properties

Compound NameS-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate
PubChem CID87473950
Molecular FormulaC14H2F10N2O2S
Molecular Weight452.23 g/mol
Exact Mass451.97
IUPAC NameS-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)SC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H2F10N2O2S/c15-1-3(17)7(21)11(8(22)4(1)18)25-13(27)29-14(28)26-12-9(23)5(19)2(16)6(20)10(12)24/h(H,25,27)(H,26,28)
InChIKeyVOJATJODEPKXTH-UHFFFAOYSA-N
XLogP5.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate?
The IUPAC name of S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate (CID 87473950) is S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate.
What is the SMILES notation for S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate?
The canonical SMILES for S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate is O=C(Nc1c(F)c(F)c(F)c(F)c1F)SC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate?
The InChIKey is VOJATJODEPKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F10N2O2S/c15-1-3(17)7(21)11(8(22)4(1)18)25-13(27)29-14(28)26-12-9(23)5(19)2(16)6(20)10(12)24/h(H,25,27)(H,26,28).
What are the key properties of S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate?
S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate has a molecular weight of 452.23 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate is sourced from PubChem (CID 87473950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).