phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate

C27H36N2O4S — CID 11271673

IUPACphenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
SMILESCC(C)(CCCNC(=S)NCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C27H36N2O4S/c1-26(2,23(30)32-21-13-7-5-8-14-21)17-11-19-28-25(34)29-20-12-18-27(3,4)24(31)33-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3,(H2,28,29,34)
InChIKeyIYDZLAPBASHYCS-UHFFFAOYSA-N
MW484.66 g/mol
LogP5.27
Rot. Bonds12

About phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate

phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate (PubChem CID 11271673) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namephenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
PubChem CID11271673
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Namephenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
SMILESCC(C)(CCCNC(=S)NCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C27H36N2O4S/c1-26(2,23(30)32-21-13-7-5-8-14-21)17-11-19-28-25(34)29-20-12-18-27(3,4)24(31)33-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3,(H2,28,29,34)
InChIKeyIYDZLAPBASHYCS-UHFFFAOYSA-N
XLogP5.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
phenyl 5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentanoate
CID 143527761
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
phenyl 2-amino-2-methylpropanoate
CID 22002021
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 91144765

Frequently Asked Questions

What is the IUPAC name of phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate?
The IUPAC name of phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate (CID 11271673) is phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate.
What is the SMILES notation for phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate?
The canonical SMILES for phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate is CC(C)(CCCNC(=S)NCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate?
The InChIKey is IYDZLAPBASHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-26(2,23(30)32-21-13-7-5-8-14-21)17-11-19-28-25(34)29-20-12-18-27(3,4)24(31)33-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3,(H2,28,29,34).
What are the key properties of phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate?
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate has a molecular weight of 484.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate is sourced from PubChem (CID 11271673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).