O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate

C18H21NO2S — CID 122646183

IUPACO-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1cccc(C)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO2S/c1-12-8-9-16(14(3)10-12)20-11-15-13(2)6-5-7-17(15)21-18(22)19-4/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyHRUXBVVVHHEYMF-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.07
Rot. Bonds4

About O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate

O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate (PubChem CID 122646183) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
PubChem CID122646183
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameO-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1cccc(C)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO2S/c1-12-8-9-16(14(3)10-12)20-11-15-13(2)6-5-7-17(15)21-18(22)19-4/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyHRUXBVVVHHEYMF-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.07
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-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
CID 122646231
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787

Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate (CID 122646183) is O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate is CNC(=S)Oc1cccc(C)c1COc1ccc(C)cc1C.
What is the InChIKey of O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The InChIKey is HRUXBVVVHHEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12-8-9-16(14(3)10-12)20-11-15-13(2)6-5-7-17(15)21-18(22)19-4/h5-10H,11H2,1-4H3,(H,19,22).
What are the key properties of O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate has a molecular weight of 315.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate is sourced from PubChem (CID 122646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).