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

C13H17BrN2OS — CID 114902817

IUPAC4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCC(CO)C1
InChIInChI=1S/C13H17BrN2OS/c14-10-3-4-11(13(15)18)12(6-10)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyLGTTZBCHAWLZNV-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.29
Rot. Bonds3

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

4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 114902817) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID114902817
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCC(CO)C1
InChIInChI=1S/C13H17BrN2OS/c14-10-3-4-11(13(15)18)12(6-10)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyLGTTZBCHAWLZNV-UHFFFAOYSA-N
XLogP2.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.29
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-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide
CID 112625505
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
[1-[4-bromo-2-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114061366
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-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (CID 114902817) is 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCCC(CO)C1.
What is the InChIKey of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is LGTTZBCHAWLZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-10-3-4-11(13(15)18)12(6-10)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18).
What are the key properties of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 114902817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).