N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide

C₁₂H₁₇N₃O₂S — CID 3108534

About N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide

N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide (PubChem CID 3108534) has the molecular formula C₁₂H₁₇N₃O₂S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
• PubChem CID: 3108534
• Molecular Formula: C₁₂H₁₇N₃O₂S
• Molecular Weight: 267.35 g/mol
• Exact Mass: 267.10
• IUPAC Name: N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
• SMILES: CCCNC(=O)CC(C)=NNC(=O)c1cccs1
• InChI: InChI=1S/C12H17N3O2S/c1-3-6-13-11(16)8-9(2)14-15-12(17)10-5-4-7-18-10/h4-5,7H,3,6,8H2,1-2H3,(H,13,16)(H,15,17)
• InChIKey: PCPZFJBLCQSMBP-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.35
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?

The IUPAC name of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide (CID 3108534) is N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide.

What is the SMILES notation for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide is CCCNC(=O)CC(C)=NNC(=O)c1cccs1.

What is the InChIKey of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?

The InChIKey is PCPZFJBLCQSMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-6-13-11(16)8-9(2)14-15-12(17)10-5-4-7-18-10/h4-5,7H,3,6,8H2,1-2H3,(H,13,16)(H,15,17).

What are the key properties of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?

N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 3108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3108534 — identifiers, structure, computed properties (public domain)

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