N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide

C12H16N4S — CID 122463077

IUPACN-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC1)c1ncccc1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-6-13-11(9)10(2)14-15-12(17)16-7-4-8-16/h3,5-6H,4,7-8H2,1-2H3,(H,15,17)/b14-10+
InChIKeyIEBACMXNXZBEKL-GXDHUFHOSA-N
MW248.35 g/mol
LogP1.69
Rot. Bonds2

About N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide

N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide (PubChem CID 122463077) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
PubChem CID122463077
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC1)c1ncccc1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-6-13-11(9)10(2)14-15-12(17)16-7-4-8-16/h3,5-6H,4,7-8H2,1-2H3,(H,15,17)/b14-10+
InChIKeyIEBACMXNXZBEKL-GXDHUFHOSA-N
XLogP1.69
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 ≤ 51.69
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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Related Compounds

N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5371251
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126
N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
CID 6400886
CID 50935686
CID 50935686
4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
CID 5464857
N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
CID 73212740
N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide
CID 135427921
N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 5371093
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide (CID 122463077) is N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide is C/C(=N\NC(=S)N1CCC1)c1ncccc1C.
What is the InChIKey of N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide?
The InChIKey is IEBACMXNXZBEKL-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-5-3-6-13-11(9)10(2)14-15-12(17)16-7-4-8-16/h3,5-6H,4,7-8H2,1-2H3,(H,15,17)/b14-10+.
What are the key properties of N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide?
N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide is sourced from PubChem (CID 122463077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).