O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate

C21H27NO2S — CID 126588081

IUPACO-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2NC(=S)OC)c(CC)c1
InChIInChI=1S/C21H27NO2S/c1-5-15-11-12-20(17(7-3)13-15)24-14-18-16(6-2)9-8-10-19(18)22-21(25)23-4/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyHDKPKFGYGFSZPL-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.30
Rot. Bonds7

About O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate

O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate (PubChem CID 126588081) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
PubChem CID126588081
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameO-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2NC(=S)OC)c(CC)c1
InChIInChI=1S/C21H27NO2S/c1-5-15-11-12-20(17(7-3)13-15)24-14-18-16(6-2)9-8-10-19(18)22-21(25)23-4/h8-13H,5-7,14H2,1-4H3,(H,22,25)
InChIKeyHDKPKFGYGFSZPL-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.30
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-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
2-[(2,4-diethylphenoxy)methyl]-3-ethylphenol
CID 122626793
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
methyl N-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl]carbamate
CID 126588372
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588973
methyl N-[2-[(2-chloro-4-ethylphenoxy)methyl]-3-methylphenyl]carbamate
CID 126587706
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate (CID 126588081) is O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate is CCc1ccc(OCc2c(CC)cccc2NC(=S)OC)c(CC)c1.
What is the InChIKey of O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate?
The InChIKey is HDKPKFGYGFSZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-15-11-12-20(17(7-3)13-15)24-14-18-16(6-2)9-8-10-19(18)22-21(25)23-4/h8-13H,5-7,14H2,1-4H3,(H,22,25).
What are the key properties of O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate?
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate has a molecular weight of 357.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate is sourced from PubChem (CID 126588081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).