N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C30H26F2N4S2 — CID 2338372

About N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2338372) has the molecular formula C30H26F2N4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 2338372
• Molecular Formula: C30H26F2N4S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)Nc2ccc(SC(F)F)cc2)CCCC3)cc1
• InChI: InChI=1S/C30H26F2N4S2/c1-19-10-12-20(13-11-19)25-24-9-5-6-18-35-27(21-7-3-2-4-8-21)34-36(29(24)35)26(25)28(37)33-22-14-16-23(17-15-22)38-30(31)32/h2-4,7-8,10-17,30H,5-6,9,18H2,1H3,(H,33,37)
• InChIKey: OZCYTHNZVJHJMA-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 34.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2338372) is N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=S)Nc2ccc(SC(F)F)cc2)CCCC3)cc1.

What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is OZCYTHNZVJHJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4S2/c1-19-10-12-20(13-11-19)25-24-9-5-6-18-35-27(21-7-3-2-4-8-21)34-36(29(24)35)26(25)28(37)33-22-14-16-23(17-15-22)38-30(31)32/h2-4,7-8,10-17,30H,5-6,9,18H2,1H3,(H,33,37).

What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 544.70 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2338372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).