N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C24H30N2O2S — CID 54782363

About N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782363) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• PubChem CID: 54782363
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• SMILES: C=C(C)COc1cccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1
• InChI: InChI=1S/C24H30N2O2S/c1-16(2)13-19-9-11-20(12-10-19)18(5)23(27)26-24(29)25-21-7-6-8-22(14-21)28-15-17(3)4/h6-12,14,16,18H,3,13,15H2,1-2,4-5H3,(H2,25,26,27,29)
• InChIKey: BHDKFQFGKNVILI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782363) is N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

What is the SMILES notation for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The canonical SMILES for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is C=C(C)COc1cccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1.

What is the InChIKey of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The InChIKey is BHDKFQFGKNVILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-16(2)13-19-9-11-20(12-10-19)18(5)23(27)26-24(29)25-21-7-6-8-22(14-21)28-15-17(3)4/h6-12,14,16,18H,3,13,15H2,1-2,4-5H3,(H2,25,26,27,29).

What are the key properties of N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 410.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).