3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide

C9H5F5N2OS — CID 87476803

IUPAC3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide
SMILESNC(=O)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5N2OS/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(18)1-2(15)17/h1H2,(H2,15,17)(H,16,18)
InChIKeyYLEQKPYSNULTLM-UHFFFAOYSA-N
MW284.21 g/mol
LogP2.00
Rot. Bonds3

About 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide

3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide (PubChem CID 87476803) has the molecular formula C9H5F5N2OS and a molecular weight of 284.21 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide
PubChem CID87476803
Molecular FormulaC9H5F5N2OS
Molecular Weight284.21 g/mol
Exact Mass284.00
IUPAC Name3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide
SMILESNC(=O)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5N2OS/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(18)1-2(15)17/h1H2,(H2,15,17)(H,16,18)
InChIKeyYLEQKPYSNULTLM-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide?
The IUPAC name of 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide (CID 87476803) is 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide is NC(=O)CC(=S)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide?
The InChIKey is YLEQKPYSNULTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2OS/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(18)1-2(15)17/h1H2,(H2,15,17)(H,16,18).
What are the key properties of 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide?
3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide has a molecular weight of 284.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluoroanilino)-3-sulfanylidenepropanamide is sourced from PubChem (CID 87476803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).