4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide

C16H23FN2S — CID 103495778

IUPAC4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C16H23FN2S/c1-11(2)12-5-7-19(8-6-12)10-14-9-13(16(18)20)3-4-15(14)17/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,18,20)
InChIKeyOYLWAVIIQHGVOF-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.33
Rot. Bonds4

About 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide

4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 103495778) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID103495778
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C16H23FN2S/c1-11(2)12-5-7-19(8-6-12)10-14-9-13(16(18)20)3-4-15(14)17/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,18,20)
InChIKeyOYLWAVIIQHGVOF-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.33
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

4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
CID 106836011
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 103495778) is 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide is CC(C)C1CCN(Cc2cc(C(N)=S)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OYLWAVIIQHGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-11(2)12-5-7-19(8-6-12)10-14-9-13(16(18)20)3-4-15(14)17/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,18,20).
What are the key properties of 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 103495778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).