2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide

C19H23IN4OS — CID 111064293

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(-c2nc3ccccc3s2)o1)NC1CCCCC1
InChIInChI=1S/C19H22N4OS.HI/c20-19(22-13-6-2-1-3-7-13)21-12-14-10-11-16(24-14)18-23-15-8-4-5-9-17(15)25-18;/h4-5,8-11,13H,1-3,6-7,12H2,(H3,20,21,22);1H
InChIKeyIJBITJYZOFCKSI-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.91
Rot. Bonds4

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide (PubChem CID 111064293) has the molecular formula C19H23IN4OS and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide
PubChem CID111064293
Molecular FormulaC19H23IN4OS
Molecular Weight482.39 g/mol
Exact Mass482.06
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(-c2nc3ccccc3s2)o1)NC1CCCCC1
InChIInChI=1S/C19H22N4OS.HI/c20-19(22-13-6-2-1-3-7-13)21-12-14-10-11-16(24-14)18-23-15-8-4-5-9-17(15)25-18;/h4-5,8-11,13H,1-3,6-7,12H2,(H3,20,21,22);1H
InChIKeyIJBITJYZOFCKSI-UHFFFAOYSA-N
XLogP4.91
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide (CID 111064293) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide is I.N/C(=N\Cc1ccc(-c2nc3ccccc3s2)o1)NC1CCCCC1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The InChIKey is IJBITJYZOFCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.HI/c20-19(22-13-6-2-1-3-7-13)21-12-14-10-11-16(24-14)18-23-15-8-4-5-9-17(15)25-18;/h4-5,8-11,13H,1-3,6-7,12H2,(H3,20,21,22);1H.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide is sourced from PubChem (CID 111064293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).