1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H23IN4OS — CID 109423897

IUPAC1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1oc2ccccc2c1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H22N4OS.HI/c1-12-15-7-5-6-8-16(15)23-17(12)9-20-18(19-3)22(4)10-14-11-24-13(2)21-14;/h5-8,11H,9-10H2,1-4H3,(H,19,20);1H
InChIKeyXUDRLOGLKRZJST-UHFFFAOYSA-N
MW470.38 g/mol
LogP4.33
Rot. Bonds4

About 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423897) has the molecular formula C18H23IN4OS and a molecular weight of 470.38 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423897
Molecular FormulaC18H23IN4OS
Molecular Weight470.38 g/mol
Exact Mass470.06
IUPAC Name1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1oc2ccccc2c1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H22N4OS.HI/c1-12-15-7-5-6-8-16(15)23-17(12)9-20-18(19-3)22(4)10-14-11-24-13(2)21-14;/h5-8,11H,9-10H2,1-4H3,(H,19,20);1H
InChIKeyXUDRLOGLKRZJST-UHFFFAOYSA-N
XLogP4.33
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
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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Related Compounds

1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70734151
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
3-(isoquinolin-1-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 91646285
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 109421476
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109421515

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423897) is 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1oc2ccccc2c1C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XUDRLOGLKRZJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.HI/c1-12-15-7-5-6-8-16(15)23-17(12)9-20-18(19-3)22(4)10-14-11-24-13(2)21-14;/h5-8,11H,9-10H2,1-4H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).