N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

C21H27NO2S — CID 126587999

IUPACN-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCOc1cccc(COc2ccc(CC)cc2C)c1NC(=S)CC
InChIInChI=1S/C21H27NO2S/c1-5-16-11-12-18(15(4)13-16)24-14-17-9-8-10-19(23-7-3)21(17)22-20(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyCPJGTYGWBRXPBC-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.68
Rot. Bonds8

About N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 126587999) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
PubChem CID126587999
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCOc1cccc(COc2ccc(CC)cc2C)c1NC(=S)CC
InChIInChI=1S/C21H27NO2S/c1-5-16-11-12-18(15(4)13-16)24-14-17-9-8-10-19(23-7-3)21(17)22-20(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyCPJGTYGWBRXPBC-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-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
CID 126588003
ethyl N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126588557
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-but-1-en-2-yl-2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylaniline
CID 129049206
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 126515839
O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126515922
N-[2-bromo-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanamide
CID 126588301
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818

Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (CID 126587999) is N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is CCOc1cccc(COc2ccc(CC)cc2C)c1NC(=S)CC.
What is the InChIKey of N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is CPJGTYGWBRXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-16-11-12-18(15(4)13-16)24-14-17-9-8-10-19(23-7-3)21(17)22-20(25)6-2/h8-13H,5-7,14H2,1-4H3,(H,22,25).
What are the key properties of N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
N-[2-ethoxy-6-[(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-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 126587999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).