3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide

C14H19BrN2S — CID 82805181

IUPAC3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
SMILESCCC1CCCN(c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C14H19BrN2S/c1-2-10-4-3-7-17(9-10)13-6-5-11(14(16)18)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,16,18)
InChIKeyOFFNVJDXWYSOEF-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.71
Rot. Bonds3

About 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide

3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 82805181) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID82805181
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
SMILESCCC1CCCN(c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C14H19BrN2S/c1-2-10-4-3-7-17(9-10)13-6-5-11(14(16)18)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,16,18)
InChIKeyOFFNVJDXWYSOEF-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.71
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

3-bromo-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799177
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
3-chloro-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984457
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
CID 82798680
3-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 82805269
[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]methanol
CID 114061365

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide (CID 82805181) is 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide is CCC1CCCN(c2ccc(C(N)=S)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is OFFNVJDXWYSOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-2-10-4-3-7-17(9-10)13-6-5-11(14(16)18)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H2,16,18).
What are the key properties of 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide?
3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 327.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 82805181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).