N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

C21H27NO2S — CID 126589423

IUPACN-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCOc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1
InChIInChI=1S/C21H27NO2S/c1-5-16-8-11-20(15(4)12-16)24-14-17-13-18(23-7-3)9-10-19(17)22-21(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyLMNJGYPXSOCDEB-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.68
Rot. Bonds8

About N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 126589423) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
PubChem CID126589423
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCOc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1
InChIInChI=1S/C21H27NO2S/c1-5-16-8-11-20(15(4)12-16)24-14-17-13-18(23-7-3)9-10-19(17)22-21(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyLMNJGYPXSOCDEB-UHFFFAOYSA-N
XLogP5.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]propanamide
CID 126588571
N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126587999
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
CID 126588003
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
CID 126589005
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (CID 126589423) is N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is CCOc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1.
What is the InChIKey of N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is LMNJGYPXSOCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-16-8-11-20(15(4)12-16)24-14-17-13-18(23-7-3)9-10-19(17)22-21(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25).
What are the key properties of N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 357.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 126589423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).