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

C15H21N3OS — CID 2974324

IUPAC2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide
SMILESCC(NC(=O)C(=S)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C15H21N3OS/c1-12(13-6-4-3-5-7-13)16-14(19)15(20)18-10-8-17(2)9-11-18/h3-7,12H,8-11H2,1-2H3,(H,16,19)
InChIKeyMLGHJGSOPXDFRY-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.44
Rot. Bonds2

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

2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide (PubChem CID 2974324) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide
PubChem CID2974324
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide
SMILESCC(NC(=O)C(=S)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C15H21N3OS/c1-12(13-6-4-3-5-7-13)16-14(19)15(20)18-10-8-17(2)9-11-18/h3-7,12H,8-11H2,1-2H3,(H,16,19)
InChIKeyMLGHJGSOPXDFRY-UHFFFAOYSA-N
XLogP1.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.44
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-(1-phenylethyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide (CID 2974324) is 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide is CC(NC(=O)C(=S)N1CCN(C)CC1)c1ccccc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide?
The InChIKey is MLGHJGSOPXDFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(13-6-4-3-5-7-13)16-14(19)15(20)18-10-8-17(2)9-11-18/h3-7,12H,8-11H2,1-2H3,(H,16,19).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide?
2-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)-2-sulfanylideneacetamide has a molecular weight of 291.42 g/mol, XLogP of 1.44, 2 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-(1-phenylethyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 2974324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).