2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

C30H20F7N3O2S2 — CID 19317394

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 19317394) has the molecular formula C30H20F7N3O2S2 and a molecular weight of 651.63 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19317394
• Molecular Formula: C30H20F7N3O2S2
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.09
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)c2)cc1
• InChI: InChI=1S/C30H20F7N3O2S2/c1-15(41)16-10-12-18(13-11-16)38-29(43)39-19-8-5-9-20(14-19)44-27(17-6-3-2-4-7-17)28(42)40-26-24(33)22(31)21(30(35,36)37)23(32)25(26)34/h2-14,27H,1H3,(H,40,42)(H2,38,39,43)
• InChIKey: IIJCVMYRXWEDOO-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (CID 19317394) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)c2)cc1.

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

The InChIKey is IIJCVMYRXWEDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F7N3O2S2/c1-15(41)16-10-12-18(13-11-16)38-29(43)39-19-8-5-9-20(14-19)44-27(17-6-3-2-4-7-17)28(42)40-26-24(33)22(31)21(30(35,36)37)23(32)25(26)34/h2-14,27H,1H3,(H,40,42)(H2,38,39,43).

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 651.63 g/mol, XLogP of 8.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19317394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).