N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

C27H29N7O4S — CID 21169467

About N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 21169467) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
• PubChem CID: 21169467
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
• SMILES: CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H29N7O4S/c1-5-32(6-2)19-9-11-20(12-10-19)33-30-22-14-17(4)21(16-23(22)31-33)28-27(39)29-26(35)18-8-13-25(38-7-3)24(15-18)34(36)37/h8-16H,5-7H2,1-4H3,(H2,28,29,35,39)
• InChIKey: GLFKZKLAPGHTDG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 21169467) is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)cc1[N+](=O)[O-].

What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The InChIKey is GLFKZKLAPGHTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-5-32(6-2)19-9-11-20(12-10-19)33-30-22-14-17(4)21(16-23(22)31-33)28-27(39)29-26(35)18-8-13-25(38-7-3)24(15-18)34(36)37/h8-16H,5-7H2,1-4H3,(H2,28,29,35,39).

What are the key properties of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 547.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 21169467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).