ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate

C14H20N2O2S — CID 107108088

IUPACethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
SMILESCCOC(=O)CN(CC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-4-16(9-12(17)18-5-2)13-10(3)7-6-8-11(13)14(15)19/h6-8H,4-5,9H2,1-3H3,(H2,15,19)
InChIKeyZNKLTLCDIVIHET-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate

ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate (PubChem CID 107108088) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
PubChem CID107108088
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
SMILESCCOC(=O)CN(CC)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-4-16(9-12(17)18-5-2)13-10(3)7-6-8-11(13)14(15)19/h6-8H,4-5,9H2,1-3H3,(H2,15,19)
InChIKeyZNKLTLCDIVIHET-UHFFFAOYSA-N
XLogP2.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-carbamothioyl-6-methyl-N-propylanilino)acetate
CID 107108105
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
CID 107108068
ethyl 2-[(6-carbamothioyl-2-pyridinyl)-ethylamino]acetate
CID 64588452
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-2,6-diethylanilino)acetate
CID 57065804
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
2-(diethylamino)-3-methylbenzenecarboximidamide
CID 107109942
ethyl 2-(2,6-dichloro-N-(2-ethoxy-2-oxoethyl)anilino)acetate
CID 171623851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate?
The IUPAC name of ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate (CID 107108088) is ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate is CCOC(=O)CN(CC)c1c(C)cccc1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate?
The InChIKey is ZNKLTLCDIVIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-16(9-12(17)18-5-2)13-10(3)7-6-8-11(13)14(15)19/h6-8H,4-5,9H2,1-3H3,(H2,15,19).
What are the key properties of ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate?
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate has a molecular weight of 280.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate is sourced from PubChem (CID 107108088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).