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

C92H103BrClFIN5O5S5 — CID 159615834

IUPACN-[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
SMILESC=Cc1ccc(NC(=S)CC)c(COc2ccc(C)cc2C)c1.CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(Cl)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(F)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(I)cc1COc1ccc(C)cc1C
InChIInChI=1S/C20H23NOS.C18H20BrNOS.C18H20ClNOS.C18H20FNOS.C18H20INOS/c1-5-16-8-9-18(21-20(23)6-2)17(12-16)13-22-19-10-7-14(3)11-15(19)4;4*1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5,7-12H,1,6,13H2,2-4H3,(H,21,23);4*5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyMNGSJAMBYIKYOM-UHFFFAOYSA-N
MW1780.46 g/mol
LogP27.96
Rot. Bonds26

About 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

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 (PubChem CID 159615834) has the molecular formula C92H103BrClFIN5O5S5 and a molecular weight of 1780.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159615834
Molecular FormulaC92H103BrClFIN5O5S5
Molecular Weight1780.46 g/mol
Exact Mass1777.45
IUPAC NameN-[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
SMILESC=Cc1ccc(NC(=S)CC)c(COc2ccc(C)cc2C)c1.CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(Cl)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(F)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(I)cc1COc1ccc(C)cc1C
InChIInChI=1S/C20H23NOS.C18H20BrNOS.C18H20ClNOS.C18H20FNOS.C18H20INOS/c1-5-16-8-9-18(21-20(23)6-2)17(12-16)13-22-19-10-7-14(3)11-15(19)4;4*1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5,7-12H,1,6,13H2,2-4H3,(H,21,23);4*5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyMNGSJAMBYIKYOM-UHFFFAOYSA-N
XLogP27.96
TPSA106.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.46
LogP ≤ 527.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
N-[5-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide;N-[4-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-5-ethenylphenyl]propanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-5-fluorophenyl]propanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]propanamide
CID 158734372
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
CID 129039540
N-[2-[(2,4-dimethylphenoxy)methyl]-5-iodophenyl]propanamide
CID 129039617
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1ccc(NC(=S)CC)c(COc2ccc(C)cc2C)c1.CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(Cl)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(F)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(I)cc1COc1ccc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is MNGSJAMBYIKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS.C18H20BrNOS.C18H20ClNOS.C18H20FNOS.C18H20INOS/c1-5-16-8-9-18(21-20(23)6-2)17(12-16)13-22-19-10-7-14(3)11-15(19)4;4*1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5,7-12H,1,6,13H2,2-4H3,(H,21,23);4*5-10H,4,11H2,1-3H3,(H,20,22).
What are the key properties of 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?
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 has a molecular weight of 1780.46 g/mol, XLogP of 27.96, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159615834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).