4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide

C14H19FN2S — CID 62123242

IUPAC4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCC1CCCN(c2ccc(C(N)=S)cc2F)C1C
InChIInChI=1S/C14H19FN2S/c1-9-4-3-7-17(10(9)2)13-6-5-11(14(16)18)8-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyFGLVTNAWRKGQGI-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.08
Rot. Bonds2

About 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide

4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 62123242) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID62123242
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCC1CCCN(c2ccc(C(N)=S)cc2F)C1C
InChIInChI=1S/C14H19FN2S/c1-9-4-3-7-17(10(9)2)13-6-5-11(14(16)18)8-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyFGLVTNAWRKGQGI-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide (CID 62123242) is 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide is CC1CCCN(c2ccc(C(N)=S)cc2F)C1C.
What is the InChIKey of 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is FGLVTNAWRKGQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9-4-3-7-17(10(9)2)13-6-5-11(14(16)18)8-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,18).
What are the key properties of 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62123242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).