methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate

C12H15FN2O2S — CID 55233299

IUPACmethyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
SMILESCCN(CC(=O)OC)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-3-15(7-11(16)17-2)10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)
InChIKeyAUWNIZBVVLXEPT-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate

methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate (PubChem CID 55233299) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
PubChem CID55233299
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
SMILESCCN(CC(=O)OC)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-3-15(7-11(16)17-2)10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)
InChIKeyAUWNIZBVVLXEPT-UHFFFAOYSA-N
XLogP1.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.46
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

methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880
2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
CID 63673700
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925404
methyl 2-[(2-amino-5-fluorobenzoyl)-ethylamino]acetate
CID 54998021
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate?
The IUPAC name of methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate (CID 55233299) is methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate.
What is the SMILES notation for methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate?
The canonical SMILES for methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate is CCN(CC(=O)OC)c1ccc(F)cc1C(N)=S.
What is the InChIKey of methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate?
The InChIKey is AUWNIZBVVLXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-15(7-11(16)17-2)10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18).
What are the key properties of methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate?
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate has a molecular weight of 270.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate is sourced from PubChem (CID 55233299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).