O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate

C17H16F3NO2S — CID 129038409

IUPACO-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C17H16F3NO2S/c1-10-6-7-15(11(8-10)16(19)20)23-9-12-13(18)4-3-5-14(12)21-17(24)22-2/h3-8,16H,9H2,1-2H3,(H,21,24)
InChIKeyRWYGPBQZHXNLIS-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.99
Rot. Bonds5

About O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate

O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate (PubChem CID 129038409) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
PubChem CID129038409
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC NameO-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C17H16F3NO2S/c1-10-6-7-15(11(8-10)16(19)20)23-9-12-13(18)4-3-5-14(12)21-17(24)22-2/h3-8,16H,9H2,1-2H3,(H,21,24)
InChIKeyRWYGPBQZHXNLIS-UHFFFAOYSA-N
XLogP4.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.99
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-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
(1S)-1-[2-[(2,6-difluorophenyl)methoxy]-5-methylphenyl]ethanol
CID 104984970
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550
[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645423
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl]propanamide
CID 129038856
methyl N-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl]carbamate
CID 126588372
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate (CID 129038409) is O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate is COC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C(F)F.
What is the InChIKey of O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate?
The InChIKey is RWYGPBQZHXNLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-10-6-7-15(11(8-10)16(19)20)23-9-12-13(18)4-3-5-14(12)21-17(24)22-2/h3-8,16H,9H2,1-2H3,(H,21,24).
What are the key properties of O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate?
O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate has a molecular weight of 355.38 g/mol, XLogP of 4.99, 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-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate is sourced from PubChem (CID 129038409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).