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

C20H25NOS — CID 126588003

IUPACN-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
SMILESCCC(=S)Nc1c(C)cccc1COc1ccc(CC)cc1C
InChIInChI=1S/C20H25NOS/c1-5-16-10-11-18(15(4)12-16)22-13-17-9-7-8-14(3)20(17)21-19(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23)
InChIKeyGVPGYUUMMUFNDM-UHFFFAOYSA-N
MW327.49 g/mol
LogP5.59
Rot. Bonds6

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

N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide (PubChem CID 126588003) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
PubChem CID126588003
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC NameN-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
SMILESCCC(=S)Nc1c(C)cccc1COc1ccc(CC)cc1C
InChIInChI=1S/C20H25NOS/c1-5-16-10-11-18(15(4)12-16)22-13-17-9-7-8-14(3)20(17)21-19(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23)
InChIKeyGVPGYUUMMUFNDM-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

N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126587999
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
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-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
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
N-but-1-en-2-yl-2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylaniline
CID 129049206
ethyl N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126588557
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide?
The IUPAC name of N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide (CID 126588003) is N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide.
What is the SMILES notation for N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide?
The canonical SMILES for N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide is CCC(=S)Nc1c(C)cccc1COc1ccc(CC)cc1C.
What is the InChIKey of N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide?
The InChIKey is GVPGYUUMMUFNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-5-16-10-11-18(15(4)12-16)22-13-17-9-7-8-14(3)20(17)21-19(23)6-2/h7-12H,5-6,13H2,1-4H3,(H,21,23).
What are the key properties of N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide?
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]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-methylphenoxy)methyl]-6-methylphenyl]propanethioamide is sourced from PubChem (CID 126588003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).