2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide

C12H24N4OS — CID 7131336

IUPAC2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17)
InChIKeyGPFXGISLMAMSAE-UHFFFAOYSA-N
MW272.42 g/mol
LogP-0.20
Rot. Bonds4

About 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide

2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide (PubChem CID 7131336) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide
PubChem CID7131336
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17)
InChIKeyGPFXGISLMAMSAE-UHFFFAOYSA-N
XLogP-0.20
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide (CID 7131336) is 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide?
The InChIKey is GPFXGISLMAMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17).
What are the key properties of 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide?
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide has a molecular weight of 272.42 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 7131336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).