3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C16H23FN2S — CID 107115651

IUPAC3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCC1(CC)CCN(Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C16H23FN2S/c1-3-16(4-2)8-9-19(11-16)10-12-6-5-7-13(14(12)17)15(18)20/h5-7H,3-4,8-11H2,1-2H3,(H2,18,20)
InChIKeyZYHBWSLUVIRJKT-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.47
Rot. Bonds5

About 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115651) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115651
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCC1(CC)CCN(Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C16H23FN2S/c1-3-16(4-2)8-9-19(11-16)10-12-6-5-7-13(14(12)17)15(18)20/h5-7H,3-4,8-11H2,1-2H3,(H2,18,20)
InChIKeyZYHBWSLUVIRJKT-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.47
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

3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117979
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(4,4-diethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 107347423
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 112616380
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115651) is 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CCC1(CC)CCN(Cc2cccc(C(N)=S)c2F)C1.
What is the InChIKey of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is ZYHBWSLUVIRJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-3-16(4-2)8-9-19(11-16)10-12-6-5-7-13(14(12)17)15(18)20/h5-7H,3-4,8-11H2,1-2H3,(H2,18,20).
What are the key properties of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).