4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid

C19H23BrN4O2S — CID 177332850

IUPAC4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid
SMILESCc1ccc(NC(=S)N2CCN(c3ccc(Br)cc3C)CC2)cn1.O=CO
InChIInChI=1S/C18H21BrN4S.CH2O2/c1-13-11-15(19)4-6-17(13)22-7-9-23(10-8-22)18(24)21-16-5-3-14(2)20-12-16;2-1-3/h3-6,11-12H,7-10H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyJZHLRBUAYCUCEP-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.68
Rot. Bonds2

About 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid

4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid (PubChem CID 177332850) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid
PubChem CID177332850
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid
SMILESCc1ccc(NC(=S)N2CCN(c3ccc(Br)cc3C)CC2)cn1.O=CO
InChIInChI=1S/C18H21BrN4S.CH2O2/c1-13-11-15(19)4-6-17(13)22-7-9-23(10-8-22)18(24)21-16-5-3-14(2)20-12-16;2-1-3/h3-6,11-12H,7-10H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyJZHLRBUAYCUCEP-UHFFFAOYSA-N
XLogP3.68
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid (CID 177332850) is 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid is Cc1ccc(NC(=S)N2CCN(c3ccc(Br)cc3C)CC2)cn1.O=CO.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid?
The InChIKey is JZHLRBUAYCUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4S.CH2O2/c1-13-11-15(19)4-6-17(13)22-7-9-23(10-8-22)18(24)21-16-5-3-14(2)20-12-16;2-1-3/h3-6,11-12H,7-10H2,1-2H3,(H,21,24);1H,(H,2,3).
What are the key properties of 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid?
4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid has a molecular weight of 451.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-N-(6-methyl-3-pyridinyl)piperazine-1-carbothioamide;formic acid is sourced from PubChem (CID 177332850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).