5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide

C15H22FN3S — CID 107879201

IUPAC5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(C)C1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-18(2)12-5-7-19(8-6-12)10-11-3-4-14(16)13(9-11)15(17)20/h3-4,9,12H,5-8,10H2,1-2H3,(H2,17,20)
InChIKeyNBBYRZGGJAXYJP-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.99
Rot. Bonds4

About 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879201) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879201
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(C)C1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-18(2)12-5-7-19(8-6-12)10-11-3-4-14(16)13(9-11)15(17)20/h3-4,9,12H,5-8,10H2,1-2H3,(H2,17,20)
InChIKeyNBBYRZGGJAXYJP-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-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

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
1-[(4-amino-3-fluorophenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 55159077
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide (CID 107879201) is 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide is CN(C)C1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1.
What is the InChIKey of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is NBBYRZGGJAXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-18(2)12-5-7-19(8-6-12)10-11-3-4-14(16)13(9-11)15(17)20/h3-4,9,12H,5-8,10H2,1-2H3,(H2,17,20).
What are the key properties of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).