1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

C18H21ClIN5S — CID 111639665

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111639665) has the molecular formula C18H21ClIN5S and a molecular weight of 501.83 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111639665
• Molecular Formula: C18H21ClIN5S
• Molecular Weight: 501.83 g/mol
• Exact Mass: 501.03
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1cn2ccsc2n1)NCC1(c2cccc(Cl)c2)CC1.I
• InChI: InChI=1S/C18H20ClN5S.HI/c1-20-16(21-10-15-11-24-7-8-25-17(24)23-15)22-12-18(5-6-18)13-3-2-4-14(19)9-13;/h2-4,7-9,11H,5-6,10,12H2,1H3,(H2,20,21,22);1H
• InChIKey: XKCKUJJFQHURPS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 53.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide (CID 111639665) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cn2ccsc2n1)NCC1(c2cccc(Cl)c2)CC1.I.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is XKCKUJJFQHURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5S.HI/c1-20-16(21-10-15-11-24-7-8-25-17(24)23-15)22-12-18(5-6-18)13-3-2-4-14(19)9-13;/h2-4,7-9,11H,5-6,10,12H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide?

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 501.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111639665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).