[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C27H39N3O4S2 — CID 10940438

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCCS(=O)(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)
InChIKeyMPBWGJRKSGZDLO-UHFFFAOYSA-N
MW533.76 g/mol
LogP4.48
Rot. Bonds11

About [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 10940438) has the molecular formula C27H39N3O4S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID10940438
Molecular FormulaC27H39N3O4S2
Molecular Weight533.76 g/mol
Exact Mass533.24
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCCS(=O)(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)
InChIKeyMPBWGJRKSGZDLO-UHFFFAOYSA-N
XLogP4.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10052935
CID 10052935
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11364108
2-[(4-Tert-butylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]carbamothioyl}amino)propyl 2,2-dimethylpropanoate
CID 24768191
[2-[(3,4-Dimethylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioyl-hydroxyamino]propyl] 2,2-dimethylpropanoate
CID 9850616
[5-Tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate
CID 10116533
N-(2-(3,4-dimethylbenzyl)-3-(pivaloyloxy)propyl)-N'-(4-(methylsulfonylamino)benzyl)thiourea
CID 10186304
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido-N-hydroxy]-propyl ester
CID 10324873
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(3-fluoro-4-methanesulfonylamino-benzyl)-thioureido-N-hydroxy]-propyl ester
CID 10482768
2,2-Dimethyl-propionic acid 3-[3-(4-acetylamino-benzyl)-thioureido]-2-(3,4-dimethyl-benzyl)-propyl ester
CID 10939818
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-{3-[4-(propane-2-sulfonylamino)-benzyl]-thioureido}-propyl ester
CID 10940573
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(3-methanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 11081900
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-{3-[4-(propane-1-sulfonylamino)-benzyl]-thioureido}-propyl ester
CID 11082165

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 10940438) is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is CCS(=O)(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is MPBWGJRKSGZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 533.76 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethylsulfonylamino)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).