ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C15H29IN4O2S — CID 111164826

IUPACethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-4-12-22-13-7-17-14(16-5-2)18-8-10-19(11-9-18)15(20)21-6-3;/h4H,1,5-13H2,2-3H3,(H,16,17);1H
InChIKeyNWRVGVSLXJKCMQ-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.26
Rot. Bonds7

About ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164826) has the molecular formula C15H29IN4O2S and a molecular weight of 456.39 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164826
Molecular FormulaC15H29IN4O2S
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC Nameethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-4-12-22-13-7-17-14(16-5-2)18-8-10-19(11-9-18)15(20)21-6-3;/h4H,1,5-13H2,2-3H3,(H,16,17);1H
InChIKeyNWRVGVSLXJKCMQ-UHFFFAOYSA-N
XLogP2.26
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
ethyl 4-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163977
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164592
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
N-ethyl-2,2-dimethyl-N'-(2-prop-2-enylsulfanylethyl)thiomorpholine-4-carboximidamide
CID 109487835
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164826) is ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is C=CCSCC/N=C(\NCC)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NWRVGVSLXJKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S.HI/c1-4-12-22-13-7-17-14(16-5-2)18-8-10-19(11-9-18)15(20)21-6-3;/h4H,1,5-13H2,2-3H3,(H,16,17);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 456.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).