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

C11H14N4S — CID 5351307

IUPACN-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC1)c1ccccn1
InChIInChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
InChIKeyXDHBUMNIQRLHGO-UKTHLTGXSA-N
MW234.33 g/mol
LogP1.39
Rot. Bonds2

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

N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide (PubChem CID 5351307) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
PubChem CID5351307
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC NameN-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC1)c1ccccn1
InChIInChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
InChIKeyXDHBUMNIQRLHGO-UKTHLTGXSA-N
XLogP1.39
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide (CID 5351307) is N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide is C/C(=N\NC(=S)N1CCC1)c1ccccn1.
What is the InChIKey of N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide?
The InChIKey is XDHBUMNIQRLHGO-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+.
What are the key properties of N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide?
N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide has a molecular weight of 234.33 g/mol, XLogP of 1.39, 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]azetidine-1-carbothioamide is sourced from PubChem (CID 5351307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).