N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C₁₅H₁₂ClN₃O₂S₂ — CID 5208020

About N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 5208020) has the molecular formula C₁₅H₁₂ClN₃O₂S₂ and a molecular weight of 365.87 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 5208020
• Molecular Formula: C₁₅H₁₂ClN₃O₂S₂
• Molecular Weight: 365.87 g/mol
• Exact Mass: 365.01
• IUPAC Name: N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: O=C(C=Cc1cccs1)NC(=S)NNC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C15H12ClN3O2S2/c16-11-4-1-3-10(9-11)14(21)18-19-15(22)17-13(20)7-6-12-5-2-8-23-12/h1-9H,(H,18,21)(H2,17,19,20,22)
• InChIKey: SWLOZJSRYJMCPE-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.87
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 5208020) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)NNC(=O)c1cccc(Cl)c1.

What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is SWLOZJSRYJMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S2/c16-11-4-1-3-10(9-11)14(21)18-19-15(22)17-13(20)7-6-12-5-2-8-23-12/h1-9H,(H,18,21)(H2,17,19,20,22).

What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 365.87 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5208020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5208020 — identifiers, structure, computed properties (public domain)

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