(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C25H31N3OS — CID 22777662

About (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 22777662) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 22777662
• Molecular Formula: C25H31N3OS
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.22
• IUPAC Name: (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C25H31N3OS/c1-18(2)21-7-4-20(5-8-21)6-13-24(29)27-25(30)26-22-9-11-23(12-10-22)28-16-14-19(3)15-17-28/h4-13,18-19H,14-17H2,1-3H3,(H2,26,27,29,30)/b13-6+
• InChIKey: IZHSZWPRPHUMKB-AWNIVKPZSA-N
• XLogP: 5.57
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 22777662) is (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1.

What is the InChIKey of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is IZHSZWPRPHUMKB-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-18(2)21-7-4-20(5-8-21)6-13-24(29)27-25(30)26-22-9-11-23(12-10-22)28-16-14-19(3)15-17-28/h4-13,18-19H,14-17H2,1-3H3,(H2,26,27,29,30)/b13-6+.

What are the key properties of (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 421.61 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 22777662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).