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

C18H25IN6S — CID 109422853

IUPAC3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H24N6S.HI/c1-14-22-15(12-25-14)11-23(3)18(19-2)20-9-6-10-24-13-21-16-7-4-5-8-17(16)24;/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,19,20);1H
InChIKeyQHMUGNCTTWEKPK-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.52
Rot. Bonds6

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

3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422853) has the molecular formula C18H25IN6S and a molecular weight of 484.41 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422853
Molecular FormulaC18H25IN6S
Molecular Weight484.41 g/mol
Exact Mass484.09
IUPAC Name3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H24N6S.HI/c1-14-22-15(12-25-14)11-23(3)18(19-2)20-9-6-10-24-13-21-16-7-4-5-8-17(16)24;/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,19,20);1H
InChIKeyQHMUGNCTTWEKPK-UHFFFAOYSA-N
XLogP3.52
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422546
1,2-dimethyl-3-[4-(2-methylimidazol-1-yl)butyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420773
1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423450
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497650
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109425010
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422853) is 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCn1cnc2ccccc21)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QHMUGNCTTWEKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S.HI/c1-14-22-15(12-25-14)11-23(3)18(19-2)20-9-6-10-24-13-21-16-7-4-5-8-17(16)24;/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).