5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide

C15H23FN2S — CID 65259841

IUPAC5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide
SMILESCCN(CCCC(C)(C)C(N)=S)c1cccc(F)c1
InChIInChI=1S/C15H23FN2S/c1-4-18(13-8-5-7-12(16)11-13)10-6-9-15(2,3)14(17)19/h5,7-8,11H,4,6,9-10H2,1-3H3,(H2,17,19)
InChIKeyDPWPTDMVDBQKGU-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.74
Rot. Bonds7

About 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide

5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide (PubChem CID 65259841) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide
PubChem CID65259841
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide
SMILESCCN(CCCC(C)(C)C(N)=S)c1cccc(F)c1
InChIInChI=1S/C15H23FN2S/c1-4-18(13-8-5-7-12(16)11-13)10-6-9-15(2,3)14(17)19/h5,7-8,11H,4,6,9-10H2,1-3H3,(H2,17,19)
InChIKeyDPWPTDMVDBQKGU-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(N-ethyl-3-fluoroanilino)-2-methyl-2-(propylamino)pentan-1-ol
CID 64828310
N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
CID 62428482
5-(3-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063622
4-[N-(3-aminopropyl)-3-fluoroanilino]-2-methylbutan-2-ol
CID 79361728
N'-ethyl-N'-(3-fluorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 63502026
6-(N-ethyl-4-fluoroanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106710866
hydrazinyl 3-(N-ethyl-3-fluoroanilino)propanoate
CID 66337492
N'-[2-(diethylamino)ethyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 43319044
methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79621537
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
CID 77110788
3-(N-ethyl-3-methylanilino)propanethioamide
CID 39160770

Frequently Asked Questions

What is the IUPAC name of 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide?
The IUPAC name of 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide (CID 65259841) is 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide is CCN(CCCC(C)(C)C(N)=S)c1cccc(F)c1.
What is the InChIKey of 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide?
The InChIKey is DPWPTDMVDBQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-4-18(13-8-5-7-12(16)11-13)10-6-9-15(2,3)14(17)19/h5,7-8,11H,4,6,9-10H2,1-3H3,(H2,17,19).
What are the key properties of 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide?
5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide has a molecular weight of 282.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide is sourced from PubChem (CID 65259841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).