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

C20H25NO3S — CID 129038535

IUPACO-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCOc1cccc(NC(=S)OC)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H25NO3S/c1-6-23-18-9-7-8-17(21-20(25)22-5)16(18)12-24-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3,(H,21,25)
InChIKeyCWBUQQVOLXFKKE-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.93
Rot. Bonds6

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

O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129038535) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129038535
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameO-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCOc1cccc(NC(=S)OC)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H25NO3S/c1-6-23-18-9-7-8-17(21-20(25)22-5)16(18)12-24-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3,(H,21,25)
InChIKeyCWBUQQVOLXFKKE-UHFFFAOYSA-N
XLogP4.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
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
methyl N-[3-ethoxy-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamate
CID 126587722

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (CID 129038535) is O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is CCOc1cccc(NC(=S)OC)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is CWBUQQVOLXFKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-6-23-18-9-7-8-17(21-20(25)22-5)16(18)12-24-19-11-14(3)13(2)10-15(19)4/h7-11H,6,12H2,1-5H3,(H,21,25).
What are the key properties of O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 359.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129038535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).