N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide

C13H16N6OS — CID 135427921

IUPACN-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide
SMILESC/C(=N\NC(=S)N1CCOCC1)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H16N6OS/c1-9(11-15-10-3-2-4-14-12(10)16-11)17-18-13(21)19-5-7-20-8-6-19/h2-4H,5-8H2,1H3,(H,18,21)(H,14,15,16)/b17-9+
InChIKeyNNZPFBFGWYHGIB-RQZCQDPDSA-N
MW304.38 g/mol
LogP0.89
Rot. Bonds2

About N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide

N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide (PubChem CID 135427921) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide
PubChem CID135427921
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC NameN-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide
SMILESC/C(=N\NC(=S)N1CCOCC1)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H16N6OS/c1-9(11-15-10-3-2-4-14-12(10)16-11)17-18-13(21)19-5-7-20-8-6-19/h2-4H,5-8H2,1H3,(H,18,21)(H,14,15,16)/b17-9+
InChIKeyNNZPFBFGWYHGIB-RQZCQDPDSA-N
XLogP0.89
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide?
The IUPAC name of N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide (CID 135427921) is N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide is C/C(=N\NC(=S)N1CCOCC1)c1nc2ncccc2[nH]1.
What is the InChIKey of N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide?
The InChIKey is NNZPFBFGWYHGIB-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-9(11-15-10-3-2-4-14-12(10)16-11)17-18-13(21)19-5-7-20-8-6-19/h2-4H,5-8H2,1H3,(H,18,21)(H,14,15,16)/b17-9+.
What are the key properties of N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide?
N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide has a molecular weight of 304.38 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]morpholine-4-carbothioamide is sourced from PubChem (CID 135427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).