3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide

C16H23FN2S — CID 103495761

IUPAC3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cc(F)cc(C(N)=S)c2)CC1
InChIInChI=1S/C16H23FN2S/c1-11(2)13-3-5-19(6-4-13)10-12-7-14(16(18)20)9-15(17)8-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,18,20)
InChIKeyACQKJVBSGLBXRR-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.33
Rot. Bonds4

About 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide

3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 103495761) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID103495761
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCN(Cc2cc(F)cc(C(N)=S)c2)CC1
InChIInChI=1S/C16H23FN2S/c1-11(2)13-3-5-19(6-4-13)10-12-7-14(16(18)20)9-15(17)8-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,18,20)
InChIKeyACQKJVBSGLBXRR-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

1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797728
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
2,6-difluoro-4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenol
CID 103887255
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
CID 140622443
CID 140622443
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 103495761) is 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide is CC(C)C1CCN(Cc2cc(F)cc(C(N)=S)c2)CC1.
What is the InChIKey of 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is ACQKJVBSGLBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-11(2)13-3-5-19(6-4-13)10-12-7-14(16(18)20)9-15(17)8-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,18,20).
What are the key properties of 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-5-[(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 3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 103495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).