N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C24H24N4O4S — CID 40836847

About N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 40836847) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 40836847
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C24H24N4O4S/c1-16-5-2-3-14-27(16)19-10-8-18(9-11-19)25-24(33)26-23(29)22-13-12-21(32-22)17-6-4-7-20(15-17)28(30)31/h4,6-13,15-16H,2-3,5,14H2,1H3,(H2,25,26,29,33)/t16-/m0/s1
• InChIKey: XCSWZVWFQWRTAU-INIZCTEOSA-N
• XLogP: 5.36
• TPSA: 100.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 40836847) is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is XCSWZVWFQWRTAU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-5-2-3-14-27(16)19-10-8-18(9-11-19)25-24(33)26-23(29)22-13-12-21(32-22)17-6-4-7-20(15-17)28(30)31/h4,6-13,15-16H,2-3,5,14H2,1H3,(H2,25,26,29,33)/t16-/m0/s1.

What are the key properties of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 40836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).