5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide

C14H19BrN2O2S — CID 114891992

IUPAC5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1CCC(OCCO)CC1
InChIInChI=1S/C14H19BrN2O2S/c15-10-1-2-13(12(9-10)14(16)20)17-5-3-11(4-6-17)19-8-7-18/h1-2,9,11,18H,3-8H2,(H2,16,20)
InChIKeyWTRGDQOWPSDLOL-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.06
Rot. Bonds5

About 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide

5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide (PubChem CID 114891992) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide
PubChem CID114891992
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1CCC(OCCO)CC1
InChIInChI=1S/C14H19BrN2O2S/c15-10-1-2-13(12(9-10)14(16)20)17-5-3-11(4-6-17)19-8-7-18/h1-2,9,11,18H,3-8H2,(H2,16,20)
InChIKeyWTRGDQOWPSDLOL-UHFFFAOYSA-N
XLogP2.06
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
2-[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]oxyethanol
CID 82955668
N'-hydroxy-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696609
2-bromo-3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 107536559
2-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carbothioamide
CID 82696518
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 114891714
5-bromo-N'-hydroxy-2-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 114892399
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
2-[1-[4-fluoro-2-(hydroxymethyl)phenyl]piperidin-4-yl]oxyethanol
CID 82691559
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
2-[1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-4-yl]oxyethanol
CID 82011418
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide (CID 114891992) is 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1N1CCC(OCCO)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is WTRGDQOWPSDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c15-10-1-2-13(12(9-10)14(16)20)17-5-3-11(4-6-17)19-8-7-18/h1-2,9,11,18H,3-8H2,(H2,16,20).
What are the key properties of 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide?
5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 359.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 114891992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).