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

C17H19NO2S — CID 122646189

IUPACO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO2S/c1-12-8-9-15(13(2)10-12)19-11-14-6-4-5-7-16(14)20-17(21)18-3/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeySKXANODJFVYXFO-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.77
Rot. Bonds4

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

O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 122646189) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID122646189
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=S)Oc1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO2S/c1-12-8-9-15(13(2)10-12)19-11-14-6-4-5-7-16(14)20-17(21)18-3/h4-10H,11H2,1-3H3,(H,18,21)
InChIKeySKXANODJFVYXFO-UHFFFAOYSA-N
XLogP3.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.77
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-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
2-[(2,4-dimethylphenoxy)methyl]benzenethiol
CID 54329729
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
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]benzaldehyde
CID 19879846
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
1-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]-3-methylurea
CID 129039724
N-[[2-[(2,4-dimethylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62453998

Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 122646189) is O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is CNC(=S)Oc1ccccc1COc1ccc(C)cc1C.
What is the InChIKey of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is SKXANODJFVYXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-8-9-15(13(2)10-12)19-11-14-6-4-5-7-16(14)20-17(21)18-3/h4-10H,11H2,1-3H3,(H,18,21).
What are the key properties of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 301.41 g/mol, XLogP of 3.77, 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]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122646189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).