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

C18H20BrNOS — CID 129039770

IUPACN-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H20BrNOS/c1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyOQZSJOLOCLSNOC-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.79
Rot. Bonds5

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

N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 129039770) has the molecular formula C18H20BrNOS and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
PubChem CID129039770
Molecular FormulaC18H20BrNOS
Molecular Weight378.34 g/mol
Exact Mass377.04
IUPAC NameN-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H20BrNOS/c1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyOQZSJOLOCLSNOC-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.79
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-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
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
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
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
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
CID 129039222
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
N-[4-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039431
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide (CID 129039770) is N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide is CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.
What is the InChIKey of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is OQZSJOLOCLSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNOS/c1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5-10H,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-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 378.34 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 129039770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).