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

C21H25NOS — CID 129054357

IUPACN-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESC=Cc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1
InChIInChI=1S/C21H25NOS/c1-5-16-9-11-20(15(4)12-16)23-14-18-13-17(6-2)8-10-19(18)22-21(24)7-3/h6,8-13H,2,5,7,14H2,1,3-4H3,(H,22,24)
InChIKeyTYRWLGJKTYWDCG-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.93
Rot. Bonds7

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

N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 129054357) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
PubChem CID129054357
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC NameN-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESC=Cc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1
InChIInChI=1S/C21H25NOS/c1-5-16-9-11-20(15(4)12-16)23-14-18-13-17(6-2)8-10-19(18)22-21(24)7-3/h6,8-13H,2,5,7,14H2,1,3-4H3,(H,22,24)
InChIKeyTYRWLGJKTYWDCG-UHFFFAOYSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.93
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

O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
1-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515985
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-[5-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanamide
CID 129054233
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
CID 126588003
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide
CID 159615834
N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126587999
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

Frequently Asked Questions

What is the IUPAC name of N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (CID 129054357) is N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is C=Cc1ccc(NC(=S)CC)c(COc2ccc(CC)cc2C)c1.
What is the InChIKey of N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is TYRWLGJKTYWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-5-16-9-11-20(15(4)12-16)23-14-18-13-17(6-2)8-10-19(18)22-21(24)7-3/h6,8-13H,2,5,7,14H2,1,3-4H3,(H,22,24).
What are the key properties of N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 339.50 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 129054357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).