ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate

C9H18N4O4S2 — CID 114463635

IUPACethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N4O4S2/c1-2-17-9(14)11-19(15,16)13-5-3-12(4-6-13)7-8(10)18/h2-7H2,1H3,(H2,10,18)(H,11,14)
InChIKeyLERVKXIHRCBNNJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP-1.12
Rot. Bonds5

About ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate

ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate (PubChem CID 114463635) has the molecular formula C9H18N4O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
PubChem CID114463635
Molecular FormulaC9H18N4O4S2
Molecular Weight310.40 g/mol
Exact Mass310.08
IUPAC Nameethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N4O4S2/c1-2-17-9(14)11-19(15,16)13-5-3-12(4-6-13)7-8(10)18/h2-7H2,1H3,(H2,10,18)(H,11,14)
InChIKeyLERVKXIHRCBNNJ-UHFFFAOYSA-N
XLogP-1.12
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
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CID 107161358
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 104929373
2-[4-(2-methylpropylsulfamoyl)piperazin-1-yl]ethanethioamide
CID 114815280
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
CID 114464489
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
3-[1-(ethoxycarbonylsulfamoyl)piperidin-4-yl]oxypropanoic acid
CID 114462701
methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628
ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 9367695
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate (CID 114463635) is ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate?
The InChIKey is LERVKXIHRCBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O4S2/c1-2-17-9(14)11-19(15,16)13-5-3-12(4-6-13)7-8(10)18/h2-7H2,1H3,(H2,10,18)(H,11,14).
What are the key properties of ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate?
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate has a molecular weight of 310.40 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114463635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).