1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide

C28H26N10S2 — CID 101026820

IUPAC1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C28H26N10S2/c39-27(35-33-25(21-9-1-5-13-29-21)22-10-2-6-14-30-22)37-17-19-38(20-18-37)28(40)36-34-26(23-11-3-7-15-31-23)24-12-4-8-16-32-24/h1-16H,17-20H2,(H,35,39)(H,36,40)
InChIKeyHZVUJPOHGYZKDM-UHFFFAOYSA-N
MW566.72 g/mol
LogP2.84
Rot. Bonds6

About 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide

1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide (PubChem CID 101026820) has the molecular formula C28H26N10S2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
PubChem CID101026820
Molecular FormulaC28H26N10S2
Molecular Weight566.72 g/mol
Exact Mass566.18
IUPAC Name1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1
InChIInChI=1S/C28H26N10S2/c39-27(35-33-25(21-9-1-5-13-29-21)22-10-2-6-14-30-22)37-17-19-38(20-18-37)28(40)36-34-26(23-11-3-7-15-31-23)24-12-4-8-16-32-24/h1-16H,17-20H2,(H,35,39)(H,36,40)
InChIKeyHZVUJPOHGYZKDM-UHFFFAOYSA-N
XLogP2.84
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
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
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-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 5371093
N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
CID 74926915
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
CID 145284856
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide (CID 101026820) is 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide is S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(C(=S)NN=C(c2ccccn2)c2ccccn2)CC1.
What is the InChIKey of 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide?
The InChIKey is HZVUJPOHGYZKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10S2/c39-27(35-33-25(21-9-1-5-13-29-21)22-10-2-6-14-30-22)37-17-19-38(20-18-37)28(40)36-34-26(23-11-3-7-15-31-23)24-12-4-8-16-32-24/h1-16H,17-20H2,(H,35,39)(H,36,40).
What are the key properties of 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide?
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide has a molecular weight of 566.72 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 101026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).