tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

C18H30N4O2S — CID 111820088

IUPACtert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccs1
InChIInChI=1S/C18H30N4O2S/c1-14(12-15-6-5-11-25-15)13-20-16(19)21-7-9-22(10-8-21)17(23)24-18(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,19,20)
InChIKeyGJSBUISOHUURCT-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111820088) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111820088
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccs1
InChIInChI=1S/C18H30N4O2S/c1-14(12-15-6-5-11-25-15)13-20-16(19)21-7-9-22(10-8-21)17(23)24-18(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,19,20)
InChIKeyGJSBUISOHUURCT-UHFFFAOYSA-N
XLogP2.79
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084469
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111084378
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111029795
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111820088) is tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is CC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccs1.
What is the InChIKey of tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GJSBUISOHUURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-14(12-15-6-5-11-25-15)13-20-16(19)21-7-9-22(10-8-21)17(23)24-18(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 366.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111820088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).