2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide

C15H21FN2S — CID 63292628

IUPAC2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCC1CCCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-2-13-5-3-4-8-18(13)10-11-6-7-12(16)9-14(11)15(17)19/h6-7,9,13H,2-5,8,10H2,1H3,(H2,17,19)
InChIKeyRLAXYCANAXXPOX-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide

2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63292628) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63292628
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCC1CCCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H21FN2S/c1-2-13-5-3-4-8-18(13)10-11-6-7-12(16)9-14(11)15(17)19/h6-7,9,13H,2-5,8,10H2,1H3,(H2,17,19)
InChIKeyRLAXYCANAXXPOX-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
5-fluoro-2-[(2-propylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 83055936
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
1-(2,5-difluorophenyl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43219345
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114513568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide (CID 63292628) is 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide is CCC1CCCCN1Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is RLAXYCANAXXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-2-13-5-3-4-8-18(13)10-11-6-7-12(16)9-14(11)15(17)19/h6-7,9,13H,2-5,8,10H2,1H3,(H2,17,19).
What are the key properties of 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63292628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).