1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide

C30H34N10O2S2 — CID 5470417

About 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide

1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide (PubChem CID 5470417) has the molecular formula C30H34N10O2S2 and a molecular weight of 630.80 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
• PubChem CID: 5470417
• Molecular Formula: C30H34N10O2S2
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.23
• IUPAC Name: 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
• SMILES: Cc1c(/C=N/NC(=S)N2CCN(C(=S)N/N=C/c3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H34N10O2S2/c1-21-25(27(41)39(35(21)3)23-11-7-5-8-12-23)19-31-33-29(43)37-15-17-38(18-16-37)30(44)34-32-20-26-22(2)36(4)40(28(26)42)24-13-9-6-10-14-24/h5-14,19-20H,15-18H2,1-4H3,(H,33,43)(H,34,44)/b31-19+,32-20+
• InChIKey: GWWYAIOHOKAKIV-GKTLAHRSSA-N
• XLogP: 2.02
• TPSA: 109.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide?

The IUPAC name of 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide (CID 5470417) is 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide.

What is the SMILES notation for 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide?

The canonical SMILES for 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide is Cc1c(/C=N/NC(=S)N2CCN(C(=S)N/N=C/c3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide?

The InChIKey is GWWYAIOHOKAKIV-GKTLAHRSSA-N. The full InChI is InChI=1S/C30H34N10O2S2/c1-21-25(27(41)39(35(21)3)23-11-7-5-8-12-23)19-31-33-29(43)37-15-17-38(18-16-37)30(44)34-32-20-26-22(2)36(4)40(28(26)42)24-13-9-6-10-14-24/h5-14,19-20H,15-18H2,1-4H3,(H,33,43)(H,34,44)/b31-19+,32-20+.

What are the key properties of 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide?

1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide has a molecular weight of 630.80 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 5470417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).