tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

C17H35IN4O2S — CID 111799699

IUPACtert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCSC)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21-11-6-7-14(13-21)8-9-19-15(18-4)20-10-12-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCVBAXHQDCDSMRE-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111799699) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111799699
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Nametert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCSC)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21-11-6-7-14(13-21)8-9-19-15(18-4)20-10-12-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCVBAXHQDCDSMRE-UHFFFAOYSA-N
XLogP3.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
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CID 111227263
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 111799594
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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CID 97172112
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111806393
tert-butyl 3-[(4-methylsulfanylbutylamino)methyl]piperidine-1-carboxylate
CID 115639323
tert-butyl (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (CID 111799699) is tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCSC)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CVBAXHQDCDSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21-11-6-7-14(13-21)8-9-19-15(18-4)20-10-12-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111799699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).