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

C17H18BrNO2S — CID 129039729

IUPACS-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCSC(=O)Nc1ccc(Br)cc1COc1ccc(C)cc1C
InChIInChI=1S/C17H18BrNO2S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(18)5-6-15(13)19-17(20)22-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyZUBCRZOCDACVQT-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.54
Rot. Bonds4

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

S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129039729) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129039729
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC NameS-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCSC(=O)Nc1ccc(Br)cc1COc1ccc(C)cc1C
InChIInChI=1S/C17H18BrNO2S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(18)5-6-15(13)19-17(20)22-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyZUBCRZOCDACVQT-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 129039524
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate (CID 129039729) is S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate is CSC(=O)Nc1ccc(Br)cc1COc1ccc(C)cc1C.
What is the InChIKey of S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is ZUBCRZOCDACVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-11-4-7-16(12(2)8-11)21-10-13-9-14(18)5-6-15(13)19-17(20)22-3/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 380.31 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129039729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).