tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H32IN5O2S — CID 111028205

IUPACtert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1cccs1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-18(2,3)25-17(24)23-10-8-22(9-11-23)16(19)20-13-14(21(4)5)15-7-6-12-26-15;/h6-7,12,14H,8-11,13H2,1-5H3,(H2,19,20);1H
InChIKeyMJSPPZTXTRREDQ-UHFFFAOYSA-N
MW509.46 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111028205) has the molecular formula C18H32IN5O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111028205
Molecular FormulaC18H32IN5O2S
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC Nametert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1cccs1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-18(2,3)25-17(24)23-10-8-22(9-11-23)16(19)20-13-14(21(4)5)15-7-6-12-26-15;/h6-7,12,14H,8-11,13H2,1-5H3,(H2,19,20);1H
InChIKeyMJSPPZTXTRREDQ-UHFFFAOYSA-N
XLogP2.84
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111028205) is tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1cccs1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is MJSPPZTXTRREDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S.HI/c1-18(2,3)25-17(24)23-10-8-22(9-11-23)16(19)20-13-14(21(4)5)15-7-6-12-26-15;/h6-7,12,14H,8-11,13H2,1-5H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 509.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111028205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).