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

C30H26Cl3N5S — CID 45129540

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

N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 45129540) has the molecular formula C30H26Cl3N5S and a molecular weight of 595.00 g/mol. Its IUPAC name is N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 45129540
• Molecular Formula: C30H26Cl3N5S
• Molecular Weight: 595.00 g/mol
• Exact Mass: 593.10
• IUPAC Name: N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: S=C(NCc1ccccc1)c1c(-c2ccc(Cl)c(Cl)c2)c2c3n(c(CNc4ccc(Cl)cc4)nn13)CCCC2
• InChI: InChI=1S/C30H26Cl3N5S/c31-21-10-12-22(13-11-21)34-18-26-36-38-28(29(39)35-17-19-6-2-1-3-7-19)27(20-9-14-24(32)25(33)16-20)23-8-4-5-15-37(26)30(23)38/h1-3,6-7,9-14,16,34H,4-5,8,15,17-18H2,(H,35,39)
• InChIKey: GNWJJOLSCWKNAY-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 46.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
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-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 45129540) is N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

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

The canonical SMILES for N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is S=C(NCc1ccccc1)c1c(-c2ccc(Cl)c(Cl)c2)c2c3n(c(CNc4ccc(Cl)cc4)nn13)CCCC2.

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

The InChIKey is GNWJJOLSCWKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3N5S/c31-21-10-12-22(13-11-21)34-18-26-36-38-28(29(39)35-17-19-6-2-1-3-7-19)27(20-9-14-24(32)25(33)16-20)23-8-4-5-15-37(26)30(23)38/h1-3,6-7,9-14,16,34H,4-5,8,15,17-18H2,(H,35,39).

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

N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 595.00 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 45129540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).