tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H30IN5O2S2 — CID 111883812

About tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883812) has the molecular formula C19H30IN5O2S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883812
• Molecular Formula: C19H30IN5O2S2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.09
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1ccc(-c2csc(C)n2)s1.I
• InChI: InChI=1S/C19H29N5O2S2.HI/c1-13-24-15(12-27-13)16-7-6-14(28-16)8-9-21-17(20-5)22-10-11-23-18(25)26-19(2,3)4;/h6-7,12H,8-11H2,1-5H3,(H,23,25)(H2,20,21,22);1H
• InChIKey: ZXUVEFYMJZJQFE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
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'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883812) is tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCc1ccc(-c2csc(C)n2)s1.I.

What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is ZXUVEFYMJZJQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2.HI/c1-13-24-15(12-27-13)16-7-6-14(28-16)8-9-21-17(20-5)22-10-11-23-18(25)26-19(2,3)4;/h6-7,12H,8-11H2,1-5H3,(H,23,25)(H2,20,21,22);1H.

What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).