4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide

C15H21FN2S — CID 61421248

IUPAC4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(Cc2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H21FN2S/c1-2-11-5-7-18(8-6-11)10-13-4-3-12(15(17)19)9-14(13)16/h3-4,9,11H,2,5-8,10H2,1H3,(H2,17,19)
InChIKeyDDZKCHALICJQCR-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.08
Rot. Bonds4

About 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide

4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 61421248) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
PubChem CID61421248
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(Cc2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H21FN2S/c1-2-11-5-7-18(8-6-11)10-13-4-3-12(15(17)19)9-14(13)16/h3-4,9,11H,2,5-8,10H2,1H3,(H2,17,19)
InChIKeyDDZKCHALICJQCR-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76903859
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-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide (CID 61421248) is 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide is CCC1CCN(Cc2ccc(C(N)=S)cc2F)CC1.
What is the InChIKey of 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is DDZKCHALICJQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-2-11-5-7-18(8-6-11)10-13-4-3-12(15(17)19)9-14(13)16/h3-4,9,11H,2,5-8,10H2,1H3,(H2,17,19).
What are the key properties of 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide?
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61421248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).