O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate

C20H24BrNO2S — CID 129049216

IUPACO-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(CC)c(OCc2c(Br)cccc2NC(=S)OC)cc1C
InChIInChI=1S/C20H24BrNO2S/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)22-20(25)23-4/h7-11H,5-6,12H2,1-4H3,(H,22,25)
InChIKeyCBNIKVMVXZQLAL-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.80
Rot. Bonds6

About O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate

O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129049216) has the molecular formula C20H24BrNO2S and a molecular weight of 422.39 g/mol. Its IUPAC name is O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129049216
Molecular FormulaC20H24BrNO2S
Molecular Weight422.39 g/mol
Exact Mass421.07
IUPAC NameO-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(CC)c(OCc2c(Br)cccc2NC(=S)OC)cc1C
InChIInChI=1S/C20H24BrNO2S/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)22-20(25)23-4/h7-11H,5-6,12H2,1-4H3,(H,22,25)
InChIKeyCBNIKVMVXZQLAL-UHFFFAOYSA-N
XLogP5.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.80
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-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
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
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588973
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
N-[3-chloro-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]propanamide
CID 126588913
O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
CID 126588415
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate (CID 129049216) is O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate is CCc1cc(CC)c(OCc2c(Br)cccc2NC(=S)OC)cc1C.
What is the InChIKey of O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is CBNIKVMVXZQLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO2S/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)22-20(25)23-4/h7-11H,5-6,12H2,1-4H3,(H,22,25).
What are the key properties of O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate?
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 422.39 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).