(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C31H36N6OS — CID 17316872

About (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17316872) has the molecular formula C31H36N6OS and a molecular weight of 540.74 g/mol. Its IUPAC name is (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 17316872
• Molecular Formula: C31H36N6OS
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.27
• IUPAC Name: (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)c(C)c1
• InChI: InChI=1S/C31H36N6OS/c1-7-36(8-2)25-14-15-29(22(6)17-25)37-34-27-18-21(5)26(19-28(27)35-37)32-31(39)33-30(38)16-11-23-9-12-24(13-10-23)20(3)4/h9-20H,7-8H2,1-6H3,(H2,32,33,38,39)/b16-11+
• InChIKey: LQWQGIHIHQEDOI-LFIBNONCSA-N
• XLogP: 6.53
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17316872) is (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)c(C)c1.

What is the InChIKey of (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is LQWQGIHIHQEDOI-LFIBNONCSA-N. The full InChI is InChI=1S/C31H36N6OS/c1-7-36(8-2)25-14-15-29(22(6)17-25)37-34-27-18-21(5)26(19-28(27)35-37)32-31(39)33-30(38)16-11-23-9-12-24(13-10-23)20(3)4/h9-20H,7-8H2,1-6H3,(H2,32,33,38,39)/b16-11+.

What are the key properties of (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 540.74 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17316872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).