N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C18H15F2N3O2S3 — CID 46620415

About N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 46620415) has the molecular formula C18H15F2N3O2S3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 46620415
• Molecular Formula: C18H15F2N3O2S3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.03
• IUPAC Name: N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccccc1OC(F)F
• InChI: InChI=1S/C18H15F2N3O2S3/c1-11(15(24)21-13-9-5-6-10-14(13)25-16(19)20)27-17-22-23(18(26)28-17)12-7-3-2-4-8-12/h2-11,16H,1H3,(H,21,24)
• InChIKey: RAPRNTGLTLPWRG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 46620415) is N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccccc1OC(F)F.

What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The InChIKey is RAPRNTGLTLPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S3/c1-11(15(24)21-13-9-5-6-10-14(13)25-16(19)20)27-17-22-23(18(26)28-17)12-7-3-2-4-8-12/h2-11,16H,1H3,(H,21,24).

What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 439.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 46620415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).