1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C18H24ClIN4OS — CID 111099028

About 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111099028) has the molecular formula C18H24ClIN4OS and a molecular weight of 506.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111099028
• Molecular Formula: C18H24ClIN4OS
• Molecular Weight: 506.84 g/mol
• Exact Mass: 506.04
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCCc2nc3c(s2)CCCC3)cc1Cl.I
• InChI: InChI=1S/C18H23ClN4OS.HI/c1-24-15-9-8-12(11-13(15)19)22-18(20)21-10-4-7-17-23-14-5-2-3-6-16(14)25-17;/h8-9,11H,2-7,10H2,1H3,(H3,20,21,22);1H
• InChIKey: NJBVUBGQPSRZFR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111099028) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCc2nc3c(s2)CCCC3)cc1Cl.I.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is NJBVUBGQPSRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS.HI/c1-24-15-9-8-12(11-13(15)19)22-18(20)21-10-4-7-17-23-14-5-2-3-6-16(14)25-17;/h8-9,11H,2-7,10H2,1H3,(H3,20,21,22);1H.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 506.84 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111099028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).