(Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide

C26H24Cl3N5OS — CID 98298230

About (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide

(Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 98298230) has the molecular formula C26H24Cl3N5OS and a molecular weight of 560.94 g/mol. Its IUPAC name is (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide
• PubChem CID: 98298230
• Molecular Formula: C26H24Cl3N5OS
• Molecular Weight: 560.94 g/mol
• Exact Mass: 559.08
• IUPAC Name: (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide
• SMILES: Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C26H24Cl3N5OS/c1-17-8-6-7-11-22(17)34-33-20-13-14-21(18(2)16-20)30-25(36)32-24(26(27,28)29)31-23(35)15-12-19-9-4-3-5-10-19/h3-16,24H,1-2H3,(H,31,35)(H2,30,32,36)/b15-12-,34-33+/t24-/m1/s1
• InChIKey: MZIGKIGNTLXAOD-YVGZHCKTSA-N
• XLogP: 7.53
• TPSA: 77.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide (CID 98298230) is (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide is Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@@H](NC(=O)/C=C\c2ccccc2)C(Cl)(Cl)Cl)c(C)c1.

What is the InChIKey of (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide?

The InChIKey is MZIGKIGNTLXAOD-YVGZHCKTSA-N. The full InChI is InChI=1S/C26H24Cl3N5OS/c1-17-8-6-7-11-22(17)34-33-20-13-14-21(18(2)16-20)30-25(36)32-24(26(27,28)29)31-23(35)15-12-19-9-4-3-5-10-19/h3-16,24H,1-2H3,(H,31,35)(H2,30,32,36)/b15-12-,34-33+/t24-/m1/s1.

What are the key properties of (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide?

(Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 560.94 g/mol, XLogP of 7.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 98298230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).