2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

C14H20FN3S — CID 79519842

IUPAC2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(N(C)c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H20FN3S/c1-17-8-4-5-10(9-17)18(2)12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,16,19)
InChIKeyKWSOYYKGBZQGGZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.99
Rot. Bonds3

About 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 79519842) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID79519842
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(N(C)c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H20FN3S/c1-17-8-4-5-10(9-17)18(2)12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,16,19)
InChIKeyKWSOYYKGBZQGGZ-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (CID 79519842) is 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is CN1CCCC(N(C)c2cccc(F)c2C(N)=S)C1.
What is the InChIKey of 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is KWSOYYKGBZQGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-17-8-4-5-10(9-17)18(2)12-7-3-6-11(15)13(12)14(16)19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 79519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).