O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate

C19H19F3INO2S — CID 126587747

IUPACO-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(I)cccc2NC(=S)OC)cc1C
InChIInChI=1S/C19H19F3INO2S/c1-4-12-9-14(19(20,21)22)17(8-11(12)2)26-10-13-15(23)6-5-7-16(13)24-18(27)25-3/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyRZNATJUVBMPXPB-UHFFFAOYSA-N
MW509.33 g/mol
LogP6.10
Rot. Bonds5

About O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate

O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate (PubChem CID 126587747) has the molecular formula C19H19F3INO2S and a molecular weight of 509.33 g/mol. Its IUPAC name is O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
PubChem CID126587747
Molecular FormulaC19H19F3INO2S
Molecular Weight509.33 g/mol
Exact Mass509.01
IUPAC NameO-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(I)cccc2NC(=S)OC)cc1C
InChIInChI=1S/C19H19F3INO2S/c1-4-12-9-14(19(20,21)22)17(8-11(12)2)26-10-13-15(23)6-5-7-16(13)24-18(27)25-3/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyRZNATJUVBMPXPB-UHFFFAOYSA-N
XLogP6.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
CID 126588415
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate (CID 126587747) is O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate is CCc1cc(C(F)(F)F)c(OCc2c(I)cccc2NC(=S)OC)cc1C.
What is the InChIKey of O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate?
The InChIKey is RZNATJUVBMPXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3INO2S/c1-4-12-9-14(19(20,21)22)17(8-11(12)2)26-10-13-15(23)6-5-7-16(13)24-18(27)25-3/h5-9H,4,10H2,1-3H3,(H,24,27).
What are the key properties of O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate?
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate has a molecular weight of 509.33 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate is sourced from PubChem (CID 126587747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).