2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid

C13H19NO2S — CID 115170353

IUPAC2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid
SMILESCOc1c(C)c(C)cc(C)c1CCNC(=O)S
InChIInChI=1S/C13H19NO2S/c1-8-7-9(2)11(5-6-14-13(15)17)12(16-4)10(8)3/h7H,5-6H2,1-4H3,(H2,14,15,17)
InChIKeyHQNSTYZRAKPPAC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.80
Rot. Bonds4

About 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid

2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid (PubChem CID 115170353) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid
PubChem CID115170353
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid
SMILESCOc1c(C)c(C)cc(C)c1CCNC(=O)S
InChIInChI=1S/C13H19NO2S/c1-8-7-9(2)11(5-6-14-13(15)17)12(16-4)10(8)3/h7H,5-6H2,1-4H3,(H2,14,15,17)
InChIKeyHQNSTYZRAKPPAC-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamic acid
CID 115171197
methyl 2-[2-(2-methoxy-3,4,6-trimethylphenyl)ethylamino]acetate
CID 115233101
2-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116927327
3-(2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116847658
N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-(methylamino)propanamide
CID 115153253
N'-[2-(2-methoxy-3,4,6-trimethylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198816
2-[(2-methoxy-3,4,6-trimethylphenyl)methylamino]acetamide
CID 115259952
2-(4-methoxy-2,3,6-trimethylphenyl)ethylurea
CID 115168578
methyl 2-(2-methoxy-N,3,4,6-tetramethylanilino)acetate
CID 115232845
2-[(2-methoxy-3,4,6-trimethylphenyl)methoxy]acetohydrazide
CID 116845553
2-chloro-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]acetamide
CID 115162114
2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid
CID 116930731

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid (CID 115170353) is 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid is COc1c(C)c(C)cc(C)c1CCNC(=O)S.
What is the InChIKey of 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid?
The InChIKey is HQNSTYZRAKPPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8-7-9(2)11(5-6-14-13(15)17)12(16-4)10(8)3/h7H,5-6H2,1-4H3,(H2,14,15,17).
What are the key properties of 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid?
2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid has a molecular weight of 253.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).