2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide

C15H22FN3S — CID 107115542

IUPAC2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
SMILESCN1CCCC(N(C)Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C15H22FN3S/c1-18-8-4-6-12(10-18)19(2)9-11-5-3-7-13(14(11)16)15(17)20/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,17,20)
InChIKeyXHEBQVZYAQFSSH-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.99
Rot. Bonds4

About 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide

2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide (PubChem CID 107115542) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
PubChem CID107115542
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
SMILESCN1CCCC(N(C)Cc2cccc(C(N)=S)c2F)C1
InChIInChI=1S/C15H22FN3S/c1-18-8-4-6-12(10-18)19(2)9-11-5-3-7-13(14(11)16)15(17)20/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,17,20)
InChIKeyXHEBQVZYAQFSSH-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'}

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Related Compounds

2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
CID 24707191
2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 62546273
3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115730
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N,1-dimethylpiperidin-3-amine
CID 62545615
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61448079
N-benzyl-N,1-dimethylpiperidin-3-amine;ethane
CID 142272680

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide (CID 107115542) is 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide is CN1CCCC(N(C)Cc2cccc(C(N)=S)c2F)C1.
What is the InChIKey of 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is XHEBQVZYAQFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-18-8-4-6-12(10-18)19(2)9-11-5-3-7-13(14(11)16)15(17)20/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,17,20).
What are the key properties of 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide?
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide 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 2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).