4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide

C16H24FN3S — CID 62772277

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCC(C)N1CCN(Cc2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyGYNIGONCHNAZPF-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.38
Rot. Bonds5

About 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide

4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 62772277) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
PubChem CID62772277
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCC(C)N1CCN(Cc2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21)
InChIKeyGYNIGONCHNAZPF-UHFFFAOYSA-N
XLogP2.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483527
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-amine
CID 63339468
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide (CID 62772277) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide is CCC(C)N1CCN(Cc2ccc(C(N)=S)cc2F)CC1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is GYNIGONCHNAZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-3-12(2)20-8-6-19(7-9-20)11-14-5-4-13(16(18)21)10-15(14)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 309.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62772277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).