tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C15H31IN4O2S — CID 109465921

IUPACtert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)(C)SC)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-14(2,3)21-13(20)19-8-11(9-19)18-12(16-6)17-10-15(4,5)22-7;/h11H,8-10H2,1-7H3,(H2,16,17,18);1H
InChIKeyZGYNTFMRVYSGGQ-UHFFFAOYSA-N
MW458.41 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465921) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465921
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Nametert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)(C)SC)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-14(2,3)21-13(20)19-8-11(9-19)18-12(16-6)17-10-15(4,5)22-7;/h11H,8-10H2,1-7H3,(H2,16,17,18);1H
InChIKeyZGYNTFMRVYSGGQ-UHFFFAOYSA-N
XLogP2.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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': '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'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
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-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
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 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465921) is tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCC(C)(C)SC)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is ZGYNTFMRVYSGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-14(2,3)21-13(20)19-8-11(9-19)18-12(16-6)17-10-15(4,5)22-7;/h11H,8-10H2,1-7H3,(H2,16,17,18);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 2.53, 4 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-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).