3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide

C23H31NOS — CID 122626856

IUPAC3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
SMILESCCc1cc(C)c(OCc2c(CC)cccc2CCC(=S)NC)cc1C
InChIInChI=1S/C23H31NOS/c1-6-18-9-8-10-20(11-12-23(26)24-5)21(18)15-25-22-14-16(3)19(7-2)13-17(22)4/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H,24,26)
InChIKeyHTRGAZGRLDZGMZ-UHFFFAOYSA-N
MW369.57 g/mol
LogP5.49
Rot. Bonds8

About 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide

3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide (PubChem CID 122626856) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide.

Molecular Properties

Compound Name3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
PubChem CID122626856
Molecular FormulaC23H31NOS
Molecular Weight369.57 g/mol
Exact Mass369.21
IUPAC Name3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
SMILESCCc1cc(C)c(OCc2c(CC)cccc2CCC(=S)NC)cc1C
InChIInChI=1S/C23H31NOS/c1-6-18-9-8-10-20(11-12-23(26)24-5)21(18)15-25-22-14-16(3)19(7-2)13-17(22)4/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H,24,26)
InChIKeyHTRGAZGRLDZGMZ-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588966
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl 3-[3-bromo-2-[(4,5-diethyl-2-methylphenoxy)methyl]phenyl]propanethioate
CID 122626782
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588986
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588973

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide?
The IUPAC name of 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide (CID 122626856) is 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide.
What is the SMILES notation for 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide?
The canonical SMILES for 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide is CCc1cc(C)c(OCc2c(CC)cccc2CCC(=S)NC)cc1C.
What is the InChIKey of 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide?
The InChIKey is HTRGAZGRLDZGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NOS/c1-6-18-9-8-10-20(11-12-23(26)24-5)21(18)15-25-22-14-16(3)19(7-2)13-17(22)4/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H,24,26).
What are the key properties of 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide?
3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide has a molecular weight of 369.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide is sourced from PubChem (CID 122626856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).