4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide

C13H16BrN3OS — CID 949265

IUPAC4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19)
InChIKeyOZLPHCHJVXPLSO-UHFFFAOYSA-N
MW342.26 g/mol
LogP1.71
Rot. Bonds1

About 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide

4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide (PubChem CID 949265) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide
PubChem CID949265
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19)
InChIKeyOZLPHCHJVXPLSO-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide (CID 949265) is 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide is CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The InChIKey is OZLPHCHJVXPLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19).
What are the key properties of 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide?
4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide has a molecular weight of 342.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 949265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).