(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid

C11H15NO3S — CID 115169847

IUPAC(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
SMILESCOc1cc(C)c(N(C)C(=O)S)cc1OC
InChIInChI=1S/C11H15NO3S/c1-7-5-9(14-3)10(15-4)6-8(7)12(2)11(13)16/h5-6H,1-4H3,(H,13,16)
InChIKeyLLSWOOARAKLTQM-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.50
Rot. Bonds3

About (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid

(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid (PubChem CID 115169847) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
PubChem CID115169847
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
SMILESCOc1cc(C)c(N(C)C(=O)S)cc1OC
InChIInChI=1S/C11H15NO3S/c1-7-5-9(14-3)10(15-4)6-8(7)12(2)11(13)16/h5-6H,1-4H3,(H,13,16)
InChIKeyLLSWOOARAKLTQM-UHFFFAOYSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
CID 115193445
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
CID 88695990
methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
CID 115142263
N-(2-methoxy-4,5-dimethylphenyl)-N-methylacetamide
CID 115190996
2,2,2-trifluoro-N-(4-methoxy-2,5-dimethylphenyl)-N-methylacetamide
CID 115190174
(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
CID 115169836
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-methylcarbamic acid
CID 115170722
methyl N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylcarbamate
CID 115190466
N-(2,5-dimethoxy-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166080
5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid (CID 115169847) is (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid is COc1cc(C)c(N(C)C(=O)S)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid?
The InChIKey is LLSWOOARAKLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-5-9(14-3)10(15-4)6-8(7)12(2)11(13)16/h5-6H,1-4H3,(H,13,16).
What are the key properties of (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid?
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid has a molecular weight of 241.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid is sourced from PubChem (CID 115169847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).