methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate

C12H23N3O2S — CID 63342230

IUPACmethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H23N3O2S/c1-9(10(16)17-4)14-5-7-15(8-6-14)12(2,3)11(13)18/h9H,5-8H2,1-4H3,(H2,13,18)
InChIKeyCXOCORHRPBQOLF-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.23
Rot. Bonds4

About methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate

methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate (PubChem CID 63342230) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
PubChem CID63342230
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Namemethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H23N3O2S/c1-9(10(16)17-4)14-5-7-15(8-6-14)12(2,3)11(13)18/h9H,5-8H2,1-4H3,(H2,13,18)
InChIKeyCXOCORHRPBQOLF-UHFFFAOYSA-N
XLogP0.23
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate (CID 63342230) is methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate is COC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The InChIKey is CXOCORHRPBQOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-9(10(16)17-4)14-5-7-15(8-6-14)12(2,3)11(13)18/h9H,5-8H2,1-4H3,(H2,13,18).
What are the key properties of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate has a molecular weight of 273.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 63342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).