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

C27H37N3O3S — CID 10939818

IUPAC[2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)
InChIKeyXSCMWJRPAXZEEQ-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.67
Rot. Bonds9

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

[2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 10939818) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID10939818
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name[2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)
InChIKeyXSCMWJRPAXZEEQ-UHFFFAOYSA-N
XLogP4.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioyl-hydroxyamino]propyl] 2,2-dimethylpropanoate
CID 9850616
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 2-(3,4-dimethyl-benzyl)-3-[3-(4-ethanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 10940438
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
2,2-Dimethyl-propionic acid 2-(4-tert-butyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 11146030
[2-[(4-Tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 11157274
[2-[(3,4-Dimethylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 11478157

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (CID 10939818) is [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is CC(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is XSCMWJRPAXZEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34).
What are the key properties of [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
[2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 483.68 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-acetamidophenyl)methylcarbamothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10939818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).