4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

C14H19BrN2OS — CID 107227442

IUPAC4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCC(CCO)C1
InChIInChI=1S/C14H19BrN2OS/c15-11-3-4-12(14(16)19)13(8-11)17-6-1-2-10(9-17)5-7-18/h3-4,8,10,18H,1-2,5-7,9H2,(H2,16,19)
InChIKeyNWULXAIRPXIALR-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 107227442) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID107227442
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCC(CCO)C1
InChIInChI=1S/C14H19BrN2OS/c15-11-3-4-12(14(16)19)13(8-11)17-6-1-2-10(9-17)5-7-18/h3-4,8,10,18H,1-2,5-7,9H2,(H2,16,19)
InChIKeyNWULXAIRPXIALR-UHFFFAOYSA-N
XLogP2.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
CID 114893915
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (CID 107227442) is 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCCC(CCO)C1.
What is the InChIKey of 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is NWULXAIRPXIALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-11-3-4-12(14(16)19)13(8-11)17-6-1-2-10(9-17)5-7-18/h3-4,8,10,18H,1-2,5-7,9H2,(H2,16,19).
What are the key properties of 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107227442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).