O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

C18H19FINO2S — CID 129038580

IUPACO-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCc1cc(C)c(OCc2c(I)cccc2NC(=S)OCF)cc1C
InChIInChI=1S/C18H19FINO2S/c1-11-7-13(3)17(8-12(11)2)22-9-14-15(20)5-4-6-16(14)21-18(24)23-10-19/h4-8H,9-10H2,1-3H3,(H,21,24)
InChIKeyYQABJWOMWKWUKG-UHFFFAOYSA-N
MW459.32 g/mol
LogP5.44
Rot. Bonds5

About O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129038580) has the molecular formula C18H19FINO2S and a molecular weight of 459.32 g/mol. Its IUPAC name is O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129038580
Molecular FormulaC18H19FINO2S
Molecular Weight459.32 g/mol
Exact Mass459.02
IUPAC NameO-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCc1cc(C)c(OCc2c(I)cccc2NC(=S)OCF)cc1C
InChIInChI=1S/C18H19FINO2S/c1-11-7-13(3)17(8-12(11)2)22-9-14-15(20)5-4-6-16(14)21-18(24)23-10-19/h4-8H,9-10H2,1-3H3,(H,21,24)
InChIKeyYQABJWOMWKWUKG-UHFFFAOYSA-N
XLogP5.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.32
LogP ≤ 55.44
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
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
CID 126588415
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306

Frequently Asked Questions

What is the IUPAC name of O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (CID 129038580) is O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is Cc1cc(C)c(OCc2c(I)cccc2NC(=S)OCF)cc1C.
What is the InChIKey of O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is YQABJWOMWKWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FINO2S/c1-11-7-13(3)17(8-12(11)2)22-9-14-15(20)5-4-6-16(14)21-18(24)23-10-19/h4-8H,9-10H2,1-3H3,(H,21,24).
What are the key properties of O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 459.32 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129038580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).