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

C27H30N6O2S — CID 3778009

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

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 3778009) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
• PubChem CID: 3778009
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
• SMILES: CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1
• InChI: InChI=1S/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-24-15-18(4)23(17-25(24)31-33)28-27(36)29-26(34)19-9-8-10-22(16-19)35-7-3/h8-17H,5-7H2,1-4H3,(H2,28,29,34,36)
• InChIKey: LMHJISXFPWGCPW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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]-3-ethoxybenzamide?

The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide (CID 3778009) is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide.

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

The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4)nc3cc2C)c1.

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

The InChIKey is LMHJISXFPWGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-24-15-18(4)23(17-25(24)31-33)28-27(36)29-26(34)19-9-8-10-22(16-19)35-7-3/h8-17H,5-7H2,1-4H3,(H2,28,29,34,36).

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

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 502.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 3778009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).