3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C30H36N6O2S — CID 17316841

About 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17316841) has the molecular formula C30H36N6O2S and a molecular weight of 544.73 g/mol. Its IUPAC name is 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 17316841
• Molecular Formula: C30H36N6O2S
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
• SMILES: CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1
• InChI: InChI=1S/C30H36N6O2S/c1-6-9-15-38-24-12-10-11-22(18-24)29(37)32-30(39)31-25-19-27-26(17-20(25)4)33-36(34-27)28-14-13-23(16-21(28)5)35(7-2)8-3/h10-14,16-19H,6-9,15H2,1-5H3,(H2,31,32,37,39)
• InChIKey: LBDOFPOZLJNAJG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	6.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 17316841) is 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(N(CC)CC)cc4C)nc3cc2C)c1.

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

The InChIKey is LBDOFPOZLJNAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2S/c1-6-9-15-38-24-12-10-11-22(18-24)29(37)32-30(39)31-25-19-27-26(17-20(25)4)33-36(34-27)28-14-13-23(16-21(28)5)35(7-2)8-3/h10-14,16-19H,6-9,15H2,1-5H3,(H2,31,32,37,39).

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

3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 544.73 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17316841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).