2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide

C15H23FN2O2S — CID 82960777

IUPAC2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
SMILESCCOCCN(CCOCC)c1cccc(F)c1C(N)=S
InChIInChI=1S/C15H23FN2O2S/c1-3-19-10-8-18(9-11-20-4-2)13-7-5-6-12(16)14(13)15(17)21/h5-7H,3-4,8-11H2,1-2H3,(H2,17,21)
InChIKeyMYOFBEPSTUUBBP-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.34
Rot. Bonds10

About 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide

2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide (PubChem CID 82960777) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
PubChem CID82960777
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
SMILESCCOCCN(CCOCC)c1cccc(F)c1C(N)=S
InChIInChI=1S/C15H23FN2O2S/c1-3-19-10-8-18(9-11-20-4-2)13-7-5-6-12(16)14(13)15(17)21/h5-7H,3-4,8-11H2,1-2H3,(H2,17,21)
InChIKeyMYOFBEPSTUUBBP-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'}

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Related Compounds

2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
CID 82966083
3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
CID 82965009
1-[2-[bis(2-ethoxyethyl)amino]-6-fluorophenyl]ethanol
CID 82939297
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
2-[2-ethoxyethyl(methyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 81055001
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 79512883
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide (CID 82960777) is 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide is CCOCCN(CCOCC)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide?
The InChIKey is MYOFBEPSTUUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-3-19-10-8-18(9-11-20-4-2)13-7-5-6-12(16)14(13)15(17)21/h5-7H,3-4,8-11H2,1-2H3,(H2,17,21).
What are the key properties of 2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide?
2-[bis(2-ethoxyethyl)amino]-6-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]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 82960777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).