O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

C18H20BrNO3S — CID 126515977

IUPACO-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cc(Br)ccc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C18H20BrNO3S/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20(21)18(24)22-3/h5-10,21H,4,11H2,1-3H3
InChIKeyXQRIHOQPNLOZIJ-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.03
Rot. Bonds5

About O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (PubChem CID 126515977) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
PubChem CID126515977
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC NameO-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cc(Br)ccc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C18H20BrNO3S/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20(21)18(24)22-3/h5-10,21H,4,11H2,1-3H3
InChIKeyXQRIHOQPNLOZIJ-UHFFFAOYSA-N
XLogP5.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
CID 126587421
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 126515909
methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-hydroxycarbamate
CID 126588583
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589113
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
CID 129039812
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide;N-[4-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-methylphenyl]-N-hydroxypropanamide
CID 158664946
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (CID 126515977) is O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is CCc1ccc(OCc2cc(Br)ccc2N(O)C(=S)OC)c(C)c1.
What is the InChIKey of O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The InChIKey is XQRIHOQPNLOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-4-13-5-8-17(12(2)9-13)23-11-14-10-15(19)6-7-16(14)20(21)18(24)22-3/h5-10,21H,4,11H2,1-3H3.
What are the key properties of O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate has a molecular weight of 410.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 126515977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).