N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide

C18H21N5OS — CID 162662553

IUPACN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCCCC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C18H21N5OS/c19-17(21-22-18(25)23-11-5-2-6-12-23)16-13-15(9-10-20-16)24-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,19,21)(H,22,25)
InChIKeyBUSYFDUXJRBWHP-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.85
Rot. Bonds4

About N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide

N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide (PubChem CID 162662553) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide
PubChem CID162662553
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCCCC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C18H21N5OS/c19-17(21-22-18(25)23-11-5-2-6-12-23)16-13-15(9-10-20-16)24-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,19,21)(H,22,25)
InChIKeyBUSYFDUXJRBWHP-UHFFFAOYSA-N
XLogP2.85
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]piperidine-1-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide (CID 162662553) is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide is N/C(=N\NC(=S)N1CCCCC1)c1cc(Oc2ccccc2)ccn1.
What is the InChIKey of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide?
The InChIKey is BUSYFDUXJRBWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c19-17(21-22-18(25)23-11-5-2-6-12-23)16-13-15(9-10-20-16)24-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,19,21)(H,22,25).
What are the key properties of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide?
N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide has a molecular weight of 355.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 162662553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).