4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide

C18H21N5S — CID 5376229

IUPAC4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIInChI=1S/C18H21N5S/c1-15(17-9-5-6-10-19-17)20-21-18(24)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,21,24)/b20-15-
InChIKeyZTVKYUUAVLQLJA-HKWRFOASSA-N
MW339.47 g/mol
LogP2.50
Rot. Bonds3

About 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide

4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide (PubChem CID 5376229) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
PubChem CID5376229
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIInChI=1S/C18H21N5S/c1-15(17-9-5-6-10-19-17)20-21-18(24)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,21,24)/b20-15-
InChIKeyZTVKYUUAVLQLJA-HKWRFOASSA-N
XLogP2.50
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide (CID 5376229) is 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide is C/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1ccccn1.
What is the InChIKey of 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The InChIKey is ZTVKYUUAVLQLJA-HKWRFOASSA-N. The full InChI is InChI=1S/C18H21N5S/c1-15(17-9-5-6-10-19-17)20-21-18(24)23-13-11-22(12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,21,24)/b20-15-.
What are the key properties of 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide has a molecular weight of 339.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 5376229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).