N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide

C29H24ClN3O3S — CID 21168254

About N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide (PubChem CID 21168254) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
• PubChem CID: 21168254
• Molecular Formula: C29H24ClN3O3S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4C)c3)o2)cc1Cl
• InChI: InChI=1S/C29H24ClN3O3S/c1-18-6-3-4-9-24(18)28(35)31-21-7-5-8-22(17-21)32-29(37)33-27(34)15-13-23-12-14-26(36-23)20-11-10-19(2)25(30)16-20/h3-17H,1-2H3,(H,31,35)(H2,32,33,34,37)/b15-13+
• InChIKey: MDUJKDNXEIVPRY-FYWRMAATSA-N
• XLogP: 7.00
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	7.00
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide?

The IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide (CID 21168254) is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4C)c3)o2)cc1Cl.

What is the InChIKey of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide?

The InChIKey is MDUJKDNXEIVPRY-FYWRMAATSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-18-6-3-4-9-24(18)28(35)31-21-7-5-8-22(17-21)32-29(37)33-27(34)15-13-23-12-14-26(36-23)20-11-10-19(2)25(30)16-20/h3-17H,1-2H3,(H,31,35)(H2,32,33,34,37)/b15-13+.

What are the key properties of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide?

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide has a molecular weight of 530.05 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 21168254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).