3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide

C15H22FN3S — CID 63609889

IUPAC3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(C(N)=S)cc2F)CC1(C)C
InChIInChI=1S/C15H22FN3S/c1-15(2)10-19(7-6-18(15)3)9-12-5-4-11(14(17)20)8-13(12)16/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,20)
InChIKeyANZBUZKHHLXYNE-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.99
Rot. Bonds3

About 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63609889) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID63609889
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(C(N)=S)cc2F)CC1(C)C
InChIInChI=1S/C15H22FN3S/c1-15(2)10-19(7-6-18(15)3)9-12-5-4-11(14(17)20)8-13(12)16/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,20)
InChIKeyANZBUZKHHLXYNE-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.99
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-fluorobenzenecarbothioamide
CID 62772277
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 55216753
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 63609889) is 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide is CN1CCN(Cc2ccc(C(N)=S)cc2F)CC1(C)C.
What is the InChIKey of 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is ANZBUZKHHLXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-15(2)10-19(7-6-18(15)3)9-12-5-4-11(14(17)20)8-13(12)16/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,20).
What are the key properties of 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63609889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).