2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide

C12H16FN3OS — CID 113295860

IUPAC2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FN3OS/c1-3-15-11(17)7-16(2)8-4-5-9(12(14)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyRDHBDJHNEHXYDO-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.03
Rot. Bonds5

About 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide

2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide (PubChem CID 113295860) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
PubChem CID113295860
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FN3OS/c1-3-15-11(17)7-16(2)8-4-5-9(12(14)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyRDHBDJHNEHXYDO-UHFFFAOYSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 115368032
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 107534890
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
2-amino-5-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 55139193
4-bromo-N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 60956172
2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide
CID 115367938

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide?
The IUPAC name of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide (CID 113295860) is 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide is CCNC(=O)CN(C)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide?
The InChIKey is RDHBDJHNEHXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-3-15-11(17)7-16(2)8-4-5-9(12(14)18)10(13)6-8/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide?
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide has a molecular weight of 269.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide is sourced from PubChem (CID 113295860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).