N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide

C13H16BrN3OS — CID 2977865

IUPACN-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18)
InChIKeyVZRHEZSOEBDPOH-UHFFFAOYSA-N
MW342.26 g/mol
LogP1.96
Rot. Bonds1

About N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide

N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide (PubChem CID 2977865) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide
PubChem CID2977865
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18)
InChIKeyVZRHEZSOEBDPOH-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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 N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide?
The IUPAC name of N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide (CID 2977865) is N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide is CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide?
The InChIKey is VZRHEZSOEBDPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18).
What are the key properties of N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide?
N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide has a molecular weight of 342.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-2-sulfanylideneacetamide is sourced from PubChem (CID 2977865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).