2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C23H16F7N3OS2 — CID 19712769

About 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 19712769) has the molecular formula C23H16F7N3OS2 and a molecular weight of 547.52 g/mol. Its IUPAC name is 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 19712769
• Molecular Formula: C23H16F7N3OS2
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.06
• IUPAC Name: 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C23H16F7N3OS2/c1-11(21(34)33-20-18(26)16(24)15(23(28,29)30)17(25)19(20)27)36-14-9-7-13(8-10-14)32-22(35)31-12-5-3-2-4-6-12/h2-11H,1H3,(H,33,34)(H2,31,32,35)
• InChIKey: BGBVVNOMIHUTPB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 19712769) is 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is CC(Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is BGBVVNOMIHUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N3OS2/c1-11(21(34)33-20-18(26)16(24)15(23(28,29)30)17(25)19(20)27)36-14-9-7-13(8-10-14)32-22(35)31-12-5-3-2-4-6-12/h2-11H,1H3,(H,33,34)(H2,31,32,35).

What are the key properties of 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?

2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 547.52 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 19712769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).