N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide

C17H21N7S — CID 74926915

IUPACN-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NN=C(c2cccnn2)c2ccccc2N)CC1
InChIInChI=1S/C17H21N7S/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/h2-8H,9-12,18H2,1H3,(H,22,25)
InChIKeyOHKJJXIKFXUFME-UHFFFAOYSA-N
MW355.47 g/mol
LogP0.93
Rot. Bonds3

About N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide

N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide (PubChem CID 74926915) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
PubChem CID74926915
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC NameN-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NN=C(c2cccnn2)c2ccccc2N)CC1
InChIInChI=1S/C17H21N7S/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/h2-8H,9-12,18H2,1H3,(H,22,25)
InChIKeyOHKJJXIKFXUFME-UHFFFAOYSA-N
XLogP0.93
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide (CID 74926915) is N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)NN=C(c2cccnn2)c2ccccc2N)CC1.
What is the InChIKey of N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide?
The InChIKey is OHKJJXIKFXUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/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/h2-8H,9-12,18H2,1H3,(H,22,25).
What are the key properties of N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide?
N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide has a molecular weight of 355.47 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 74926915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).