2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C26H25ClFN5S — CID 171114818

About 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 171114818) has the molecular formula C26H25ClFN5S and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 171114818
• Molecular Formula: C26H25ClFN5S
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.15
• IUPAC Name: 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: C=CCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(CNc4ccc(Cl)cc4)nn13)CCCC2
• InChI: InChI=1S/C26H25ClFN5S/c1-2-14-29-25(34)24-23(17-6-10-19(28)11-7-17)21-5-3-4-15-32-22(31-33(24)26(21)32)16-30-20-12-8-18(27)9-13-20/h2,6-13,30H,1,3-5,14-16H2,(H,29,34)
• InChIKey: BFZCNTRKPGQVQO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 46.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 171114818) is 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is C=CCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(CNc4ccc(Cl)cc4)nn13)CCCC2.

What is the InChIKey of 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is BFZCNTRKPGQVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5S/c1-2-14-29-25(34)24-23(17-6-10-19(28)11-7-17)21-5-3-4-15-32-22(31-33(24)26(21)32)16-30-20-12-8-18(27)9-13-20/h2,6-13,30H,1,3-5,14-16H2,(H,29,34).

What are the key properties of 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 494.04 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 171114818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).