[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate

C16H17N3O2S — CID 2976528

IUPAC[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SC(C)C(=O)ON=C(N)c2ccccn2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-6-8-13(9-7-11)22-12(2)16(20)21-19-15(17)14-5-3-4-10-18-14/h3-10,12H,1-2H3,(H2,17,19)
InChIKeyVEPMFCSZXANDHL-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.73
Rot. Bonds5

About [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate

[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2976528) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
PubChem CID2976528
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SC(C)C(=O)ON=C(N)c2ccccn2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-6-8-13(9-7-11)22-12(2)16(20)21-19-15(17)14-5-3-4-10-18-14/h3-10,12H,1-2H3,(H2,17,19)
InChIKeyVEPMFCSZXANDHL-UHFFFAOYSA-N
XLogP2.73
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.73
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

[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 135733566
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944587
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 2462291
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
CID 17380525
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
[(Z)-[amino(pyridin-2-yl)methylidene]amino] cyclopropanecarboxylate
CID 5349701
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8913571
N'-trimethylsilyloxypyridine-2-carboximidamide
CID 91699371
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994939
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
(2Z)-2-hydroxyimino-2-pyridin-2-ylacetamide
CID 140560701
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate (CID 2976528) is [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SC(C)C(=O)ON=C(N)c2ccccn2)cc1.
What is the InChIKey of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is VEPMFCSZXANDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-6-8-13(9-7-11)22-12(2)16(20)21-19-15(17)14-5-3-4-10-18-14/h3-10,12H,1-2H3,(H2,17,19).
What are the key properties of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate?
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 315.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2976528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).