3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide

C12H15ClN2OS — CID 63086939

IUPAC3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-5-3-9(16)4-6-15/h1-2,7,9,16H,3-6H2,(H2,14,17)
InChIKeyXUEOIELDYYVMAB-UHFFFAOYSA-N
MW270.79 g/mol
LogP1.94
Rot. Bonds2

About 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide

3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 63086939) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
PubChem CID63086939
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-5-3-9(16)4-6-15/h1-2,7,9,16H,3-6H2,(H2,14,17)
InChIKeyXUEOIELDYYVMAB-UHFFFAOYSA-N
XLogP1.94
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide (CID 63086939) is 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC(O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is XUEOIELDYYVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-5-3-9(16)4-6-15/h1-2,7,9,16H,3-6H2,(H2,14,17).
What are the key properties of 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide?
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63086939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).