4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide

C16H17FN2S — CID 115367899

IUPAC4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccccc1)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C16H17FN2S/c1-2-19(11-12-6-4-3-5-7-12)13-8-9-14(16(18)20)15(17)10-13/h3-10H,2,11H2,1H3,(H2,18,20)
InChIKeyJAWDTPHYUGTWDG-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.49
Rot. Bonds5

About 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide

4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115367899) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115367899
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccccc1)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C16H17FN2S/c1-2-19(11-12-6-4-3-5-7-12)13-8-9-14(16(18)20)15(17)10-13/h3-10H,2,11H2,1H3,(H2,18,20)
InChIKeyJAWDTPHYUGTWDG-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
CID 107928507
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
4-(2-aminoethyl)-N-benzyl-N-ethylaniline
CID 63783223
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
5-amino-2-[benzyl(ethyl)amino]benzamide
CID 61307466

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide (CID 115367899) is 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide is CCN(Cc1ccccc1)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is JAWDTPHYUGTWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-2-19(11-12-6-4-3-5-7-12)13-8-9-14(16(18)20)15(17)10-13/h3-10H,2,11H2,1H3,(H2,18,20).
What are the key properties of 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).