tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H29IN6O2S — CID 111885500

About tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885500) has the molecular formula C18H29IN6O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111885500
• Molecular Formula: C18H29IN6O2S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.11
• IUPAC Name: tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCCNc1nc2ccccc2s1.I
• InChI: InChI=1S/C18H28N6O2S.HI/c1-18(2,3)26-17(25)23-12-10-21-15(19-4)20-9-11-22-16-24-13-7-5-6-8-14(13)27-16;/h5-8H,9-12H2,1-4H3,(H,22,24)(H,23,25)(H2,19,20,21);1H
• InChIKey: JRBVJTCXBIDAID-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 99.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885500) is tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCNc1nc2ccccc2s1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is JRBVJTCXBIDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S.HI/c1-18(2,3)26-17(25)23-12-10-21-15(19-4)20-9-11-22-16-24-13-7-5-6-8-14(13)27-16;/h5-8H,9-12H2,1-4H3,(H,22,24)(H,23,25)(H2,19,20,21);1H.

What are the key properties of tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 520.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).