tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H31IN4O3S — CID 109465939

IUPACtert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-19(2,3)26-18(24)23-12-16(13-23)22-17(20-4)21-10-11-27(25)14-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBSGNCILURYYSBY-UHFFFAOYSA-N
MW522.45 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465939) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465939
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Nametert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-19(2,3)26-18(24)23-12-16(13-23)22-17(20-4)21-10-11-27(25)14-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBSGNCILURYYSBY-UHFFFAOYSA-N
XLogP2.34
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.34
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'}

Analyze tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466207
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N'-methyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466424
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466089
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465939) is tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCCS(=O)Cc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is BSGNCILURYYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-19(2,3)26-18(24)23-12-16(13-23)22-17(20-4)21-10-11-27(25)14-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.34, 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-(2-benzylsulfinylethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).