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

C23H24N6OS — CID 162664440

IUPACN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C23H24N6OS/c24-22(21-17-20(11-12-25-21)30-19-9-5-2-6-10-19)26-27-23(31)29-15-13-28(14-16-29)18-7-3-1-4-8-18/h1-12,17H,13-16H2,(H2,24,26)(H,27,31)
InChIKeyGTQOWCWVEGKVRZ-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.19
Rot. Bonds5

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

N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide (PubChem CID 162664440) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide
PubChem CID162664440
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC NameN-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide
SMILESN/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C23H24N6OS/c24-22(21-17-20(11-12-25-21)30-19-9-5-2-6-10-19)26-27-23(31)29-15-13-28(14-16-29)18-7-3-1-4-8-18/h1-12,17H,13-16H2,(H2,24,26)(H,27,31)
InChIKeyGTQOWCWVEGKVRZ-UHFFFAOYSA-N
XLogP3.19
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.19
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]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide (CID 162664440) is N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide is N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(Oc2ccccc2)ccn1.
What is the InChIKey of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is GTQOWCWVEGKVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c24-22(21-17-20(11-12-25-21)30-19-9-5-2-6-10-19)26-27-23(31)29-15-13-28(14-16-29)18-7-3-1-4-8-18/h1-12,17H,13-16H2,(H2,24,26)(H,27,31).
What are the key properties of N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide?
N-[(Z)-[amino-(4-phenoxy-2-pyridinyl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 432.55 g/mol, XLogP of 3.19, 5 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]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 162664440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).