1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide

C23H26N4O2S2 — CID 2975073

IUPAC1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)C(C)C2)cc1
InChIInChI=1S/C23H26N4O2S2/c1-15-14-26(22(30)24-20-8-4-18(5-9-20)16(2)28)12-13-27(15)23(31)25-21-10-6-19(7-11-21)17(3)29/h4-11,15H,12-14H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyZKYXVFYXPUCHBK-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.19
Rot. Bonds4

About 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide

1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide (PubChem CID 2975073) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide
PubChem CID2975073
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC Name1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)C(C)C2)cc1
InChIInChI=1S/C23H26N4O2S2/c1-15-14-26(22(30)24-20-8-4-18(5-9-20)16(2)28)12-13-27(15)23(31)25-21-10-6-19(7-11-21)17(3)29/h4-11,15H,12-14H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyZKYXVFYXPUCHBK-UHFFFAOYSA-N
XLogP4.19
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide (CID 2975073) is 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)C(C)C2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The InChIKey is ZKYXVFYXPUCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-15-14-26(22(30)24-20-8-4-18(5-9-20)16(2)28)12-13-27(15)23(31)25-21-10-6-19(7-11-21)17(3)29/h4-11,15H,12-14H2,1-3H3,(H,24,30)(H,25,31).
What are the key properties of 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide?
1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide has a molecular weight of 454.62 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-acetylphenyl)-2-methylpiperazine-1,4-dicarbothioamide is sourced from PubChem (CID 2975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).