N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide

C17H19N5O2S — CID 162669253

IUPACN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N\NC(=S)N1CCOCC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C17H19N5O2S/c18-16(20-21-17(25)22-8-10-23-11-9-22)15-12-14(6-7-19-15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,18,20)(H,21,25)
InChIKeyZOSPHXTWPDSXCP-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.70
Rot. Bonds4

About N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide

N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide (PubChem CID 162669253) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
PubChem CID162669253
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide
SMILESN/C(=N\NC(=S)N1CCOCC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C17H19N5O2S/c18-16(20-21-17(25)22-8-10-23-11-9-22)15-12-14(6-7-19-15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,18,20)(H,21,25)
InChIKeyZOSPHXTWPDSXCP-UHFFFAOYSA-N
XLogP1.70
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
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': '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-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide (CID 162669253) is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide is N/C(=N\NC(=S)N1CCOCC1)c1cc(Oc2ccccc2)ccn1.
What is the InChIKey of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
The InChIKey is ZOSPHXTWPDSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c18-16(20-21-17(25)22-8-10-23-11-9-22)15-12-14(6-7-19-15)24-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,18,20)(H,21,25).
What are the key properties of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide?
N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide has a molecular weight of 357.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]morpholine-4-carbothioamide is sourced from PubChem (CID 162669253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).