ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate

C8H16N2O2S — CID 14401485

IUPACethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=S)N(C)C
InChIInChI=1S/C8H16N2O2S/c1-5-12-7(11)6-10(4)8(13)9(2)3/h5-6H2,1-4H3
InChIKeyIJIMKZQFCOSCPN-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.33
Rot. Bonds3

About ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate

ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate (PubChem CID 14401485) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
PubChem CID14401485
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nameethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=S)N(C)C
InChIInChI=1S/C8H16N2O2S/c1-5-12-7(11)6-10(4)8(13)9(2)3/h5-6H2,1-4H3
InChIKeyIJIMKZQFCOSCPN-UHFFFAOYSA-N
XLogP0.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate?
The IUPAC name of ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate (CID 14401485) is ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate.
What is the SMILES notation for ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate?
The canonical SMILES for ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate is CCOC(=O)CN(C)C(=S)N(C)C.
What is the InChIKey of ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate?
The InChIKey is IJIMKZQFCOSCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-5-12-7(11)6-10(4)8(13)9(2)3/h5-6H2,1-4H3.
What are the key properties of ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate?
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate has a molecular weight of 204.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate is sourced from PubChem (CID 14401485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).