1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C19H30IN5OS — CID 109439590

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2nc3ccccc3[nH]2)C1.I
InChIInChI=1S/C19H29N5OS.HI/c1-3-26(25)15-8-6-7-14(13-15)22-19(20-2)21-12-11-18-23-16-9-4-5-10-17(16)24-18;/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZASYBQIKLLJVKK-UHFFFAOYSA-N
MW503.45 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109439590) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109439590
Molecular FormulaC19H30IN5OS
Molecular Weight503.45 g/mol
Exact Mass503.12
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2nc3ccccc3[nH]2)C1.I
InChIInChI=1S/C19H29N5OS.HI/c1-3-26(25)15-8-6-7-14(13-15)22-19(20-2)21-12-11-18-23-16-9-4-5-10-17(16)24-18;/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZASYBQIKLLJVKK-UHFFFAOYSA-N
XLogP2.97
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109440100
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109439590) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2nc3ccccc3[nH]2)C1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZASYBQIKLLJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-3-26(25)15-8-6-7-14(13-15)22-19(20-2)21-12-11-18-23-16-9-4-5-10-17(16)24-18;/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109439590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).