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

C15H21N3OS — CID 2974787

IUPAC2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c1-17-9-11-18(12-10-17)15(20)14(19)16-8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,19)
InChIKeyJOWYYGVZZMUVQX-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.92
Rot. Bonds3

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

2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide (PubChem CID 2974787) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide
PubChem CID2974787
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide
SMILESCN1CCN(C(=S)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c1-17-9-11-18(12-10-17)15(20)14(19)16-8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,19)
InChIKeyJOWYYGVZZMUVQX-UHFFFAOYSA-N
XLogP0.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108944340
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108960695
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)oxamide
CID 108505781
N'-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxamide
CID 16886539
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
N-[2-(4-bromophenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 108902313
2-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
CID 50875448
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide (CID 2974787) is 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide is CN1CCN(C(=S)C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide?
The InChIKey is JOWYYGVZZMUVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-17-9-11-18(12-10-17)15(20)14(19)16-8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,19).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide?
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-sulfanylideneacetamide has a molecular weight of 291.42 g/mol, XLogP of 0.92, 3 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-(2-phenylethyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 2974787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).