N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide

C17H20N6S — CID 42636950

IUPACN-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C17H20N6S/c1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyDIAYYBCQRCKOHR-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.35
Rot. Bonds3

About N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide

N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide (PubChem CID 42636950) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
PubChem CID42636950
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC NameN-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C17H20N6S/c1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyDIAYYBCQRCKOHR-UHFFFAOYSA-N
XLogP1.35
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
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
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
CID 74926915
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
CID 50935686
CID 50935686
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
N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 5371093
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
CID 145284856
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515

Frequently Asked Questions

What is the IUPAC name of N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide (CID 42636950) is N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1.
What is the InChIKey of N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide?
The InChIKey is DIAYYBCQRCKOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-22-10-12-23(13-11-22)17(24)21-20-16(14-6-2-4-8-18-14)15-7-3-5-9-19-15/h2-9H,10-13H2,1H3,(H,21,24).
What are the key properties of N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide?
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide has a molecular weight of 340.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 42636950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).