tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate

C15H30N4O2S — CID 109466468

IUPACtert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCSC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N4O2S/c1-15(2,3)21-14(20)19-10-12(11-19)18-13(16-4)17-8-6-7-9-22-5/h12H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyHMCUWOGFUNFWNU-UHFFFAOYSA-N
MW330.50 g/mol
LogP1.91
Rot. Bonds6

About tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466468) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466468
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCSC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N4O2S/c1-15(2,3)21-14(20)19-10-12(11-19)18-13(16-4)17-8-6-7-9-22-5/h12H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyHMCUWOGFUNFWNU-UHFFFAOYSA-N
XLogP1.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.91
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'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466468) is tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCCSC)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is HMCUWOGFUNFWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-15(2,3)21-14(20)19-10-12(11-19)18-13(16-4)17-8-6-7-9-22-5/h12H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 330.50 g/mol, XLogP of 1.91, 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'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).