O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate

C21H27NO3S — CID 126587421

IUPACO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cc(C(C)C)ccc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-6-16-7-10-20(15(4)11-16)25-13-18-12-17(14(2)3)8-9-19(18)22(23)21(26)24-5/h7-12,14,23H,6,13H2,1-5H3
InChIKeyYBUAVXPHLBKHFC-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.39
Rot. Bonds6

About O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate

O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate (PubChem CID 126587421) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
PubChem CID126587421
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cc(C(C)C)ccc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C21H27NO3S/c1-6-16-7-10-20(15(4)11-16)25-13-18-12-17(14(2)3)8-9-19(18)22(23)21(26)24-5/h7-12,14,23H,6,13H2,1-5H3
InChIKeyYBUAVXPHLBKHFC-UHFFFAOYSA-N
XLogP5.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.39
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-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
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
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648
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
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
CID 126587966
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
CID 126588003

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate (CID 126587421) is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate is CCc1ccc(OCc2cc(C(C)C)ccc2N(O)C(=S)OC)c(C)c1.
What is the InChIKey of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate?
The InChIKey is YBUAVXPHLBKHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-6-16-7-10-20(15(4)11-16)25-13-18-12-17(14(2)3)8-9-19(18)22(23)21(26)24-5/h7-12,14,23H,6,13H2,1-5H3.
What are the key properties of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate?
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate has a molecular weight of 373.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 126587421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).