2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid

C12H17NO3S — CID 115170385

IUPAC2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1ccc(OC)c(CCN(C)C(=O)S)c1
InChIInChI=1S/C12H17NO3S/c1-13(12(14)17)7-6-9-8-10(15-2)4-5-11(9)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyRRHUHSRQLYYPPH-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.23
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid

2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid (PubChem CID 115170385) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
PubChem CID115170385
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1ccc(OC)c(CCN(C)C(=O)S)c1
InChIInChI=1S/C12H17NO3S/c1-13(12(14)17)7-6-9-8-10(15-2)4-5-11(9)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyRRHUHSRQLYYPPH-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.23
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-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141026
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
4-(2,5-dimethoxyphenyl)-N-methylbutanehydrazide
CID 116845076
N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 94272315
methyl N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylcarbamate
CID 115190775
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropan-1-ol
CID 115133642
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid?
The IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid (CID 115170385) is 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid is COc1ccc(OC)c(CCN(C)C(=O)S)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid?
The InChIKey is RRHUHSRQLYYPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-13(12(14)17)7-6-9-8-10(15-2)4-5-11(9)16-3/h4-5,8H,6-7H2,1-3H3,(H,14,17).
What are the key properties of 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid?
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid has a molecular weight of 255.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).