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

C20H25NOS — CID 126588966

IUPACN-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccccc1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C20H25NOS/c1-5-16-11-15(4)19(12-14(16)3)22-13-17-9-7-8-10-18(17)21-20(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23)
InChIKeyJWKAPLINQFPPFC-UHFFFAOYSA-N
MW327.49 g/mol
LogP5.59
Rot. Bonds6

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

N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 126588966) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
PubChem CID126588966
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC NameN-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccccc1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C20H25NOS/c1-5-16-11-15(4)19(12-14(16)3)22-13-17-9-7-8-10-18(17)21-20(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23)
InChIKeyJWKAPLINQFPPFC-UHFFFAOYSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.59
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

S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588986
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
CID 122626856
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588973
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039138
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide (CID 126588966) is N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide is CCC(=S)Nc1ccccc1COc1cc(C)c(CC)cc1C.
What is the InChIKey of N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is JWKAPLINQFPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-5-16-11-15(4)19(12-14(16)3)22-13-17-9-7-8-10-18(17)21-20(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23).
What are the key properties of N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 327.49 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 126588966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).