tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C15H31IN4O2S — CID 109467035

IUPACtert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCSC)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-6-16-13(17-8-7-9-22-5)18-12-10-19(11-12)14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyMXTQWWGGWJWKBF-UHFFFAOYSA-N
MW458.41 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467035) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109467035
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Nametert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCSC)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-6-16-13(17-8-7-9-22-5)18-12-10-19(11-12)14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyMXTQWWGGWJWKBF-UHFFFAOYSA-N
XLogP2.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.53
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-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466026
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465431
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl 3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467251
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467035) is tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCSC)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is MXTQWWGGWJWKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-6-16-13(17-8-7-9-22-5)18-12-10-19(11-12)14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).