ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate

C14H20N2O2S — CID 81276651

IUPACethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2O2S/c1-4-16(9-13(17)18-5-2)11-6-7-12(14(15)19)10(3)8-11/h6-8H,4-5,9H2,1-3H3,(H2,15,19)
InChIKeyNDKPPRZSPWBAFA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate

ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate (PubChem CID 81276651) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
PubChem CID81276651
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2O2S/c1-4-16(9-13(17)18-5-2)11-6-7-12(14(15)19)10(3)8-11/h6-8H,4-5,9H2,1-3H3,(H2,15,19)
InChIKeyNDKPPRZSPWBAFA-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-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925746
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 2-(N-ethyl-4-sulfamoylanilino)acetate
CID 62006834
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
ethyl 2-(2-carbamothioyl-6-methyl-N-propylanilino)acetate
CID 107108105
2-(4-amino-N-ethyl-3-methylanilino)acetamide
CID 54103671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate?
The IUPAC name of ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate (CID 81276651) is ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate?
The canonical SMILES for ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate is CCOC(=O)CN(CC)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate?
The InChIKey is NDKPPRZSPWBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-16(9-13(17)18-5-2)11-6-7-12(14(15)19)10(3)8-11/h6-8H,4-5,9H2,1-3H3,(H2,15,19).
What are the key properties of ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate?
ethyl 2-(4-carbamothioyl-N-ethyl-3-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-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate is sourced from PubChem (CID 81276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).