3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide

C10H4F5NOS2 — CID 87475092

IUPAC3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide
SMILESO=C(C=S)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NOS2/c11-5-6(12)8(14)10(9(15)7(5)13)16-4(19)1-3(17)2-18/h2H,1H2,(H,16,19)
InChIKeyQSMFUECNGPSEIO-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.08
Rot. Bonds4

About 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide

3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide (PubChem CID 87475092) has the molecular formula C10H4F5NOS2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide.

Molecular Properties

Compound Name3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide
PubChem CID87475092
Molecular FormulaC10H4F5NOS2
Molecular Weight313.27 g/mol
Exact Mass312.97
IUPAC Name3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide
SMILESO=C(C=S)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NOS2/c11-5-6(12)8(14)10(9(15)7(5)13)16-4(19)1-3(17)2-18/h2H,1H2,(H,16,19)
InChIKeyQSMFUECNGPSEIO-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'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 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide?
The IUPAC name of 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide (CID 87475092) is 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide.
What is the SMILES notation for 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide?
The canonical SMILES for 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide is O=C(C=S)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide?
The InChIKey is QSMFUECNGPSEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NOS2/c11-5-6(12)8(14)10(9(15)7(5)13)16-4(19)1-3(17)2-18/h2H,1H2,(H,16,19).
What are the key properties of 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide?
3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide has a molecular weight of 313.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylidenebutanethioamide is sourced from PubChem (CID 87475092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).