N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide

C13H17N3OS — CID 136594313

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide
SMILESOc1ccccc1/C=N/NC(=S)N1CCCCC1
InChIInChI=1S/C13H17N3OS/c17-12-7-3-2-6-11(12)10-14-15-13(18)16-8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2,(H,15,18)/b14-10+
InChIKeyNIYUBWIXGVTGCQ-GXDHUFHOSA-N
MW263.37 g/mol
LogP2.09
Rot. Bonds2

About N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide (PubChem CID 136594313) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide
PubChem CID136594313
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide
SMILESOc1ccccc1/C=N/NC(=S)N1CCCCC1
InChIInChI=1S/C13H17N3OS/c17-12-7-3-2-6-11(12)10-14-15-13(18)16-8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2,(H,15,18)/b14-10+
InChIKeyNIYUBWIXGVTGCQ-GXDHUFHOSA-N
XLogP2.09
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide 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 N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide (CID 136594313) is N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide is Oc1ccccc1/C=N/NC(=S)N1CCCCC1.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide?
The InChIKey is NIYUBWIXGVTGCQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-12-7-3-2-6-11(12)10-14-15-13(18)16-8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2,(H,15,18)/b14-10+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide has a molecular weight of 263.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidine-1-carbothioamide is sourced from PubChem (CID 136594313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).