4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide

C83H98N32S5 — CID 172963108

IUPAC4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C(/c2ccccc2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ncccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ncccn2)CC1
InChIInChI=1S/3C17H20N6S.2C16H19N7S/c1-22-10-12-23(13-11-22)17(24)21-20-15(14-6-3-2-4-7-14)16-18-8-5-9-19-16;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-3-2-4-7-14)15-8-5-9-18-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-7-8-18-13-19-15;1-22-9-11-23(12-10-22)16(24)21-20-15(13-5-2-3-7-17-13)14-6-4-8-18-19-14;1-22-9-11-23(12-10-22)16(24)21-20-14(13-5-2-3-6-17-13)15-18-7-4-8-19-15/h2*2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-8H,9-12H2,1H3,(H,21,24)/b20-15-;2*20-16-;20-15-;20-14-
InChIKeyKZWZFXYOEBHKMI-ZIUPTLFCSA-N
MW1704.26 g/mol
LogP5.54
Rot. Bonds15

About 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide

4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide (PubChem CID 172963108) has the molecular formula C83H98N32S5 and a molecular weight of 1704.26 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide
PubChem CID172963108
Molecular FormulaC83H98N32S5
Molecular Weight1704.26 g/mol
Exact Mass1702.73
IUPAC Name4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C(/c2ccccc2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ncccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ncccn2)CC1
InChIInChI=1S/3C17H20N6S.2C16H19N7S/c1-22-10-12-23(13-11-22)17(24)21-20-15(14-6-3-2-4-7-14)16-18-8-5-9-19-16;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-3-2-4-7-14)15-8-5-9-18-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-7-8-18-13-19-15;1-22-9-11-23(12-10-22)16(24)21-20-15(13-5-2-3-7-17-13)14-6-4-8-18-19-14;1-22-9-11-23(12-10-22)16(24)21-20-14(13-5-2-3-6-17-13)15-18-7-4-8-19-15/h2*2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-8H,9-12H2,1H3,(H,21,24)/b20-15-;2*20-16-;20-15-;20-14-
InChIKeyKZWZFXYOEBHKMI-ZIUPTLFCSA-N
XLogP5.54
TPSA309.03 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.26
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide (CID 172963108) is 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide is CN1CCN(C(=S)N/N=C(/c2ccccc2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccc2)c2ncccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cccnn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ncccn2)CC1.
What is the InChIKey of 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide?
The InChIKey is KZWZFXYOEBHKMI-ZIUPTLFCSA-N. The full InChI is InChI=1S/3C17H20N6S.2C16H19N7S/c1-22-10-12-23(13-11-22)17(24)21-20-15(14-6-3-2-4-7-14)16-18-8-5-9-19-16;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-3-2-4-7-14)15-8-5-9-18-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-7-8-18-13-19-15;1-22-9-11-23(12-10-22)16(24)21-20-15(13-5-2-3-7-17-13)14-6-4-8-18-19-14;1-22-9-11-23(12-10-22)16(24)21-20-14(13-5-2-3-6-17-13)15-18-7-4-8-19-15/h2*2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-8H,9-12H2,1H3,(H,21,24)/b20-15-;2*20-16-;20-15-;20-14-.
What are the key properties of 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide?
4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide has a molecular weight of 1704.26 g/mol, XLogP of 5.54, 15 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridazin-3-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-2-yl)methylidene]amino]piperazine-1-carbothioamide is sourced from PubChem (CID 172963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).