tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

C18H38IN5O2S — CID 111345250

IUPACtert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCSC.I
InChIInChI=1S/C18H37N5O2S.HI/c1-6-19-16(21-9-15-26-5)20-8-7-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyNTQUTZZNALSGMT-UHFFFAOYSA-N
MW515.51 g/mol
LogP2.47
Rot. Bonds8

About tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111345250) has the molecular formula C18H38IN5O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111345250
Molecular FormulaC18H38IN5O2S
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Nametert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCSC.I
InChIInChI=1S/C18H37N5O2S.HI/c1-6-19-16(21-9-15-26-5)20-8-7-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyNTQUTZZNALSGMT-UHFFFAOYSA-N
XLogP2.47
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111715545
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111701548
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111345250) is tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCSC.I.
What is the InChIKey of tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NTQUTZZNALSGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2S.HI/c1-6-19-16(21-9-15-26-5)20-8-7-10-22-11-13-23(14-12-22)17(24)25-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 515.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111345250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).