O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

C18H20BrNO2S — CID 122646306

IUPACO-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1cccc(Br)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20BrNO2S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyYUNORZMYTYVPAD-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.84
Rot. Bonds4

About O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 122646306) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID122646306
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC NameO-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1cccc(Br)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20BrNO2S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyYUNORZMYTYVPAD-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646268
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580

Frequently Asked Questions

What is the IUPAC name of O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 122646306) is O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is CNC(=S)Oc1cccc(Br)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is YUNORZMYTYVPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3,(H,20,23).
What are the key properties of O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 394.33 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122646306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).