N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C30H25ClN4O2S — CID 2447647

About N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2447647) has the molecular formula C30H25ClN4O2S and a molecular weight of 541.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 2447647
• Molecular Formula: C30H25ClN4O2S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: Cc1ccc(-c2cn3c(C(=S)Nc4ccc(Cl)cc4)c(-c4ccc([N+](=O)[O-])cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C30H25ClN4O2S/c1-19-5-7-20(8-6-19)26-18-34-28(29(38)32-23-13-11-22(31)12-14-23)27(21-9-15-24(16-10-21)35(36)37)25-4-2-3-17-33(26)30(25)34/h5-16,18H,2-4,17H2,1H3,(H,32,38)
• InChIKey: BEHCVDANIDCXJX-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 64.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2447647) is N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(-c2cn3c(C(=S)Nc4ccc(Cl)cc4)c(-c4ccc([N+](=O)[O-])cc4)c4c3n2CCCC4)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is BEHCVDANIDCXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O2S/c1-19-5-7-20(8-6-19)26-18-34-28(29(38)32-23-13-11-22(31)12-14-23)27(21-9-15-24(16-10-21)35(36)37)25-4-2-3-17-33(26)30(25)34/h5-16,18H,2-4,17H2,1H3,(H,32,38).

What are the key properties of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 541.08 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2447647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).