2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide

C16H24FN3S — CID 107115572

IUPAC2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H24FN3S/c1-19-8-6-12(7-9-19)10-20(2)11-13-4-3-5-14(15(13)17)16(18)21/h3-5,12H,6-11H2,1-2H3,(H2,18,21)
InChIKeyRPRHRMRKRGFRSS-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.23
Rot. Bonds5

About 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide

2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 107115572) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID107115572
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H24FN3S/c1-19-8-6-12(7-9-19)10-20(2)11-13-4-3-5-14(15(13)17)16(18)21/h3-5,12H,6-11H2,1-2H3,(H2,18,21)
InChIKeyRPRHRMRKRGFRSS-UHFFFAOYSA-N
XLogP2.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.23
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

3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 107113400
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82979927
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzohydrazide
CID 63574180
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide (CID 107115572) is 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide is CN1CCC(CN(C)Cc2cccc(C(N)=S)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is RPRHRMRKRGFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-19-8-6-12(7-9-19)10-20(2)11-13-4-3-5-14(15(13)17)16(18)21/h3-5,12H,6-11H2,1-2H3,(H2,18,21).
What are the key properties of 2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 309.45 g/mol, XLogP of 2.23, 5 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-4-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).