[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate

C18H21NO3S — CID 122646178

IUPAC[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CS)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-7-8-16(13(2)9-12)21-10-15-14(11-23)5-4-6-17(15)22-18(20)19-3/h4-9,23H,10-11H2,1-3H3,(H,19,20)
InChIKeyZOTIMZLFOYCPCN-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.03
Rot. Bonds5

About [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate

[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate (PubChem CID 122646178) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
PubChem CID122646178
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CS)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-7-8-16(13(2)9-12)21-10-15-14(11-23)5-4-6-17(15)22-18(20)19-3/h4-9,23H,10-11H2,1-3H3,(H,19,20)
InChIKeyZOTIMZLFOYCPCN-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
CID 122646332
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
CID 122646231
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate (CID 122646178) is [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CS)c1COc1ccc(C)cc1C.
What is the InChIKey of [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate?
The InChIKey is ZOTIMZLFOYCPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-7-8-16(13(2)9-12)21-10-15-14(11-23)5-4-6-17(15)22-18(20)19-3/h4-9,23H,10-11H2,1-3H3,(H,19,20).
What are the key properties of [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate?
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate has a molecular weight of 331.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 122646178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).