methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate

C14H18N2O4S — CID 107108231

IUPACmethyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H18N2O4S/c1-9-5-4-6-10(14(15)21)13(9)16(7-11(17)19-2)8-12(18)20-3/h4-6H,7-8H2,1-3H3,(H2,15,21)
InChIKeyQOFDRXMECHVVEV-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate

methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate (PubChem CID 107108231) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
PubChem CID107108231
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H18N2O4S/c1-9-5-4-6-10(14(15)21)13(9)16(7-11(17)19-2)8-12(18)20-3/h4-6H,7-8H2,1-3H3,(H2,15,21)
InChIKeyQOFDRXMECHVVEV-UHFFFAOYSA-N
XLogP0.78
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate?
The IUPAC name of methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate (CID 107108231) is methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate.
What is the SMILES notation for methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate?
The canonical SMILES for methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate is COC(=O)CN(CC(=O)OC)c1c(C)cccc1C(N)=S.
What is the InChIKey of methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate?
The InChIKey is QOFDRXMECHVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-5-4-6-10(14(15)21)13(9)16(7-11(17)19-2)8-12(18)20-3/h4-6H,7-8H2,1-3H3,(H2,15,21).
What are the key properties of methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate?
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate has a molecular weight of 310.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate is sourced from PubChem (CID 107108231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).