ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate

C11H21N3O2S — CID 63344052

IUPACethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-9(10(12)17)13-5-7-14(8-6-13)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,17)
InChIKeyZEMIKVYSKFYIRY-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.83
Rot. Bonds4

About ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate

ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate (PubChem CID 63344052) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
PubChem CID63344052
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Nameethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-9(10(12)17)13-5-7-14(8-6-13)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,17)
InChIKeyZEMIKVYSKFYIRY-UHFFFAOYSA-N
XLogP0.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
CID 63344139
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
CID 63340075
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
2-[4-(2-methylbenzoyl)piperazin-1-yl]butanethioamide
CID 63340347
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340326
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
CID 63344009

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate (CID 63344052) is ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate?
The InChIKey is ZEMIKVYSKFYIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-9(10(12)17)13-5-7-14(8-6-13)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,17).
What are the key properties of ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate?
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 63344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).