[2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate

C27H39N3O4S2 — CID 87812976

About [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate

[2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate (PubChem CID 87812976) has the molecular formula C27H39N3O4S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
• PubChem CID: 87812976
• Molecular Formula: C27H39N3O4S2
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.24
• IUPAC Name: [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
• SMILES: Cc1ccc(CCC(COC(=O)C(C)(C)C)CN(Cc2ccc(NS(C)(=O)=O)cc2)C(N)=S)cc1C
• InChI: InChI=1S/C27H39N3O4S2/c1-19-7-8-21(15-20(19)2)9-10-23(18-34-25(31)27(3,4)5)17-30(26(28)35)16-22-11-13-24(14-12-22)29-36(6,32)33/h7-8,11-15,23,29H,9-10,16-18H2,1-6H3,(H2,28,35)
• InChIKey: LLSAHFGVXMUVRR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate (CID 87812976) is [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate is Cc1ccc(CCC(COC(=O)C(C)(C)C)CN(Cc2ccc(NS(C)(=O)=O)cc2)C(N)=S)cc1C.

What is the InChIKey of [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

The InChIKey is LLSAHFGVXMUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S2/c1-19-7-8-21(15-20(19)2)9-10-23(18-34-25(31)27(3,4)5)17-30(26(28)35)16-22-11-13-24(14-12-22)29-36(6,32)33/h7-8,11-15,23,29H,9-10,16-18H2,1-6H3,(H2,28,35).

What are the key properties of [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate?

[2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate has a molecular weight of 533.76 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87812976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).