2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide

C14H18BrFN2S — CID 107534771

IUPAC2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(c2ccc(C(N)=S)c(Br)c2F)CC1
InChIInChI=1S/C14H18BrFN2S/c1-2-9-5-7-18(8-6-9)11-4-3-10(14(17)19)12(15)13(11)16/h3-4,9H,2,5-8H2,1H3,(H2,17,19)
InChIKeyDBQBOZXSCDBLSF-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.85
Rot. Bonds3

About 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide

2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 107534771) has the molecular formula C14H18BrFN2S and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID107534771
Molecular FormulaC14H18BrFN2S
Molecular Weight345.28 g/mol
Exact Mass344.04
IUPAC Name2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(c2ccc(C(N)=S)c(Br)c2F)CC1
InChIInChI=1S/C14H18BrFN2S/c1-2-9-5-7-18(8-6-9)11-4-3-10(14(17)19)12(15)13(11)16/h3-4,9H,2,5-8H2,1H3,(H2,17,19)
InChIKeyDBQBOZXSCDBLSF-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.85
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-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
2-bromo-4-(3-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535843
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide (CID 107534771) is 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide is CCC1CCN(c2ccc(C(N)=S)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is DBQBOZXSCDBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2S/c1-2-9-5-7-18(8-6-9)11-4-3-10(14(17)19)12(15)13(11)16/h3-4,9H,2,5-8H2,1H3,(H2,17,19).
What are the key properties of 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide?
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 345.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).