[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate

C14H13N3O2S — CID 2944744

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
SMILESNC(=NOC(=O)CSc1ccccc1)c1cccnc1
InChIInChI=1S/C14H13N3O2S/c15-14(11-5-4-8-16-9-11)17-19-13(18)10-20-12-6-2-1-3-7-12/h1-9H,10H2,(H2,15,17)
InChIKeyQYCUHXWUXFRMKX-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.04
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate

[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate (PubChem CID 2944744) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
PubChem CID2944744
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
SMILESNC(=NOC(=O)CSc1ccccc1)c1cccnc1
InChIInChI=1S/C14H13N3O2S/c15-14(11-5-4-8-16-9-11)17-19-13(18)10-20-12-6-2-1-3-7-12/h1-9H,10H2,(H2,15,17)
InChIKeyQYCUHXWUXFRMKX-UHFFFAOYSA-N
XLogP2.04
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate
CID 2935904
N'-methoxypyridine-3-carboximidamide
CID 82467799
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
benzene;pyridine-3-carboxamide
CID 66766032

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate (CID 2944744) is [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate is NC(=NOC(=O)CSc1ccccc1)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate?
The InChIKey is QYCUHXWUXFRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-14(11-5-4-8-16-9-11)17-19-13(18)10-20-12-6-2-1-3-7-12/h1-9H,10H2,(H2,15,17).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate has a molecular weight of 287.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate is sourced from PubChem (CID 2944744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).