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

C14H17FN2O2S — CID 63672880

IUPACethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C14H17FN2O2S/c1-2-19-13(18)8-17(10-4-5-10)12-6-3-9(15)7-11(12)14(16)20/h3,6-7,10H,2,4-5,8H2,1H3,(H2,16,20)
InChIKeyKHAPXBDZHUSJLS-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.99
Rot. Bonds6

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

ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate (PubChem CID 63672880) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
PubChem CID63672880
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Nameethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C14H17FN2O2S/c1-2-19-13(18)8-17(10-4-5-10)12-6-3-9(15)7-11(12)14(16)20/h3,6-7,10H,2,4-5,8H2,1H3,(H2,16,20)
InChIKeyKHAPXBDZHUSJLS-UHFFFAOYSA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.99
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

2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
2-[cyclohexyl(2-hydroxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63672687
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
2-[cyclopropyl(piperidin-4-ylmethyl)amino]-5-fluorobenzamide
CID 79703797
ethyl 2-(2,4-difluoro-N-methylanilino)acetate
CID 115257298
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate (CID 63672880) is ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate is CCOC(=O)CN(c1ccc(F)cc1C(N)=S)C1CC1.
What is the InChIKey of ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate?
The InChIKey is KHAPXBDZHUSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-2-19-13(18)8-17(10-4-5-10)12-6-3-9(15)7-11(12)14(16)20/h3,6-7,10H,2,4-5,8H2,1H3,(H2,16,20).
What are the key properties of ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate?
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate has a molecular weight of 296.37 g/mol, XLogP of 1.99, 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-cyclopropyl-4-fluoroanilino)acetate is sourced from PubChem (CID 63672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).