5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide

C20H30N2O2S — CID 54783992

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N2CCCC2)c1
InChIInChI=1S/C20H30N2O2S/c1-15-8-9-16(2)17(14-15)24-13-7-10-20(3,4)18(23)21-19(25)22-11-5-6-12-22/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,23,25)
InChIKeyPBIORLJRDHFXJC-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.99
Rot. Bonds6

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide (PubChem CID 54783992) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
PubChem CID54783992
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N2CCCC2)c1
InChIInChI=1S/C20H30N2O2S/c1-15-8-9-16(2)17(14-15)24-13-7-10-20(3,4)18(23)21-19(25)22-11-5-6-12-22/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,23,25)
InChIKeyPBIORLJRDHFXJC-UHFFFAOYSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 54783726
N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783710
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide (CID 54783992) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N2CCCC2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide?
The InChIKey is PBIORLJRDHFXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-15-8-9-16(2)17(14-15)24-13-7-10-20(3,4)18(23)21-19(25)22-11-5-6-12-22/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,23,25).
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide has a molecular weight of 362.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide is sourced from PubChem (CID 54783992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).