2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide

C15H23FN2O2S — CID 82960423

IUPAC2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCCOCCN(CCOCC)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H23FN2O2S/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-12(16)11-13(14)15(17)21/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,21)
InChIKeyUKXXUFNHCNDZQF-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.34
Rot. Bonds10

About 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide

2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide (PubChem CID 82960423) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
PubChem CID82960423
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCCOCCN(CCOCC)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H23FN2O2S/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-12(16)11-13(14)15(17)21/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,21)
InChIKeyUKXXUFNHCNDZQF-UHFFFAOYSA-N
XLogP2.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(2-ethoxyethyl)amino]-5-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

2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
CID 82966083
1-[2-[2-ethoxyethyl(methyl)amino]-5-fluorophenyl]ethanone
CID 81056093
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
CID 82965009
2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
CID 63673700
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735399

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide (CID 82960423) is 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide is CCOCCN(CCOCC)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The InChIKey is UKXXUFNHCNDZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-3-19-9-7-18(8-10-20-4-2)14-6-5-12(16)11-13(14)15(17)21/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,21).
What are the key properties of 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide?
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82960423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).