N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide

C100H119N39OS6 — CID 172958285

IUPACN-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C(/c2ccccc2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2N)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2O)CC1.CN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C17H21N7S.C17H20N6OS.2C17H20N6S.2C16H19N7S/c1-23-9-11-24(12-10-23)17(25)22-21-16(15-7-4-8-19-20-15)13-5-2-3-6-14(13)18;1-22-9-11-23(12-10-22)17(25)21-20-16(14-6-4-8-18-19-14)13-5-2-3-7-15(13)24;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-13-18-7-8-19-15;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-6-18-13)14-5-7-17-12-19-14;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-5-18-13)14-12-17-6-7-19-14/h2-8H,9-12,18H2,1H3,(H,22,25);2-8,24H,9-12H2,1H3,(H,21,25);2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-7,12H,8-11H2,1H3,(H,21,24)/b21-16-;20-16-;;20-16-;2*20-15-
InChIKeyUJLUCGYWDPLWDN-LSZNELSUSA-N
MW2075.73 g/mol
LogP6.18
Rot. Bonds18

About N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide

N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide (PubChem CID 172958285) has the molecular formula C100H119N39OS6 and a molecular weight of 2075.73 g/mol. Its IUPAC name is N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide
PubChem CID172958285
Molecular FormulaC100H119N39OS6
Molecular Weight2075.73 g/mol
Exact Mass2073.88
IUPAC NameN-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N/N=C(/c2ccccc2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2N)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2O)CC1.CN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C17H21N7S.C17H20N6OS.2C17H20N6S.2C16H19N7S/c1-23-9-11-24(12-10-23)17(25)22-21-16(15-7-4-8-19-20-15)13-5-2-3-6-14(13)18;1-22-9-11-23(12-10-22)17(25)21-20-16(14-6-4-8-18-19-14)13-5-2-3-7-15(13)24;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-13-18-7-8-19-15;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-6-18-13)14-5-7-17-12-19-14;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-5-18-13)14-12-17-6-7-19-14/h2-8H,9-12,18H2,1H3,(H,22,25);2-8,24H,9-12H2,1H3,(H,21,25);2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-7,12H,8-11H2,1H3,(H,21,24)/b21-16-;20-16-;;20-16-;2*20-15-
InChIKeyUJLUCGYWDPLWDN-LSZNELSUSA-N
XLogP6.18
TPSA411.93 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.73
LogP ≤ 56.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide (CID 172958285) is N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide is CN1CCN(C(=S)N/N=C(/c2ccccc2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2ccncn2)CC1.CN1CCN(C(=S)N/N=C(/c2ccccn2)c2cnccn2)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2N)CC1.CN1CCN(C(=S)N/N=C(\c2cccnn2)c2ccccc2O)CC1.CN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1.
What is the InChIKey of N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide?
The InChIKey is UJLUCGYWDPLWDN-LSZNELSUSA-N. The full InChI is InChI=1S/C17H21N7S.C17H20N6OS.2C17H20N6S.2C16H19N7S/c1-23-9-11-24(12-10-23)17(25)22-21-16(15-7-4-8-19-20-15)13-5-2-3-6-14(13)18;1-22-9-11-23(12-10-22)17(25)21-20-16(14-6-4-8-18-19-14)13-5-2-3-7-15(13)24;1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15;1-22-9-11-23(12-10-22)17(24)21-20-16(14-5-3-2-4-6-14)15-13-18-7-8-19-15;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-6-18-13)14-5-7-17-12-19-14;1-22-8-10-23(11-9-22)16(24)21-20-15(13-4-2-3-5-18-13)14-12-17-6-7-19-14/h2-8H,9-12,18H2,1H3,(H,22,25);2-8,24H,9-12H2,1H3,(H,21,25);2-9H,10-13H2,1H3,(H,21,24);2-8,13H,9-12H2,1H3,(H,21,24);2*2-7,12H,8-11H2,1H3,(H,21,24)/b21-16-;20-16-;;20-16-;2*20-15-.
What are the key properties of N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide?
N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide has a molecular weight of 2075.73 g/mol, XLogP of 6.18, 18 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide;N-[(Z)-[(2-hydroxyphenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide;4-methyl-N-[(Z)-[phenyl(pyrazin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyrazin-2-yl(pyridin-2-yl)methylidene]amino]piperazine-1-carbothioamide;4-methyl-N-[(Z)-[pyridin-2-yl(pyrimidin-4-yl)methylidene]amino]piperazine-1-carbothioamide is sourced from PubChem (CID 172958285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).