N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide

C12H16N4S — CID 5484394

IUPACN-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCC1)c1ccccn1
InChIInChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10+
InChIKeyKJWUMRFUJFIVGM-GXDHUFHOSA-N
MW248.35 g/mol
LogP1.78
Rot. Bonds2

About N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide

N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide (PubChem CID 5484394) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
PubChem CID5484394
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCC1)c1ccccn1
InChIInChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10+
InChIKeyKJWUMRFUJFIVGM-GXDHUFHOSA-N
XLogP1.78
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-1-pyridin-2-ylethylideneamino]pyrrolidine-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)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide (CID 5484394) is N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide is C/C(=N\NC(=S)N1CCCC1)c1ccccn1.
What is the InChIKey of N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The InChIKey is KJWUMRFUJFIVGM-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10+.
What are the key properties of N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 5484394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).