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

C13H17N3OS — CID 2975948

IUPAC2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C13H17N3OS/c1-15-7-9-16(10-8-15)13(18)12(17)14-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,17)
InChIKeyUOUBYFRAGDDIDV-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.20
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide (PubChem CID 2975948) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide
PubChem CID2975948
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C13H17N3OS/c1-15-7-9-16(10-8-15)13(18)12(17)14-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,17)
InChIKeyUOUBYFRAGDDIDV-UHFFFAOYSA-N
XLogP1.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.20
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 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide (CID 2975948) is 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide is CN1CCN(C(=S)C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide?
The InChIKey is UOUBYFRAGDDIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15-7-9-16(10-8-15)13(18)12(17)14-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,17).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide?
2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide has a molecular weight of 263.37 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-phenyl-2-sulfanylideneacetamide is sourced from PubChem (CID 2975948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).