S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

C21H25NO3S — CID 126515841

IUPACS-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)SC)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-4-15-8-11-19(14(2)12-15)25-13-17-6-5-7-18(16-9-10-16)20(17)22(24)21(23)26-3/h5-8,11-12,16,24H,4,9-10,13H2,1-3H3
InChIKeyQOYFLOKXELWBFI-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.69
Rot. Bonds6

About S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (PubChem CID 126515841) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
PubChem CID126515841
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameS-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)SC)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-4-15-8-11-19(14(2)12-15)25-13-17-6-5-7-18(16-9-10-16)20(17)22(24)21(23)26-3/h5-8,11-12,16,24H,4,9-10,13H2,1-3H3
InChIKeyQOYFLOKXELWBFI-UHFFFAOYSA-N
XLogP5.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589180
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 126515595
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
S-methyl N-[2-bromo-6-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[2-chloro-6-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[2-cyclopropyl-6-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-ethylphenyl]-N-hydroxycarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-iodophenyl]-N-hydroxycarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-methoxyphenyl]-N-hydroxycarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-methylphenyl]-N-hydroxycarbamothioate
CID 158801055
difluoromethyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589148
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
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
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969
N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The IUPAC name of S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (CID 126515841) is S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The canonical SMILES for S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is CCc1ccc(OCc2cccc(C3CC3)c2N(O)C(=O)SC)c(C)c1.
What is the InChIKey of S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The InChIKey is QOYFLOKXELWBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-15-8-11-19(14(2)12-15)25-13-17-6-5-7-18(16-9-10-16)20(17)22(24)21(23)26-3/h5-8,11-12,16,24H,4,9-10,13H2,1-3H3.
What are the key properties of S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate has a molecular weight of 371.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 126515841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).