methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate

C13H25N3O2S — CID 79624818

IUPACmethyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(11(14)19)16-7-5-15(6-8-16)9-13(2,3)12(17)18-4/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyLBGNQWAKTPKTLC-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.48
Rot. Bonds5

About methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 79624818) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate
PubChem CID79624818
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Namemethyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(11(14)19)16-7-5-15(6-8-16)9-13(2,3)12(17)18-4/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyLBGNQWAKTPKTLC-UHFFFAOYSA-N
XLogP0.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
methyl 3-(4-tert-butylpiperazin-1-yl)-2,2-dimethylpropanoate
CID 79621520
2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
CID 103020435
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 63342087
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 63341913
2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
CID 113436878
2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide
CID 103409822
methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate
CID 103976271
2-(4-nonylpiperazin-1-yl)propanethioamide
CID 63341790
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342230
tert-butyl 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]propanoate
CID 64688531
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
CID 79620916

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate (CID 79624818) is methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is LBGNQWAKTPKTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(11(14)19)16-7-5-15(6-8-16)9-13(2,3)12(17)18-4/h10H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 287.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).