1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H22IN5S — CID 111893548

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1sccc1C.I
InChIInChI=1S/C17H21N5S.HI/c1-12-8-10-23-15(12)11-20-17(18-2)19-9-7-16-21-13-5-3-4-6-14(13)22-16;/h3-6,8,10H,7,9,11H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVFYOQQCYNXQZDX-UHFFFAOYSA-N
MW455.37 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893548) has the molecular formula C17H22IN5S and a molecular weight of 455.37 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893548
Molecular FormulaC17H22IN5S
Molecular Weight455.37 g/mol
Exact Mass455.06
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1sccc1C.I
InChIInChI=1S/C17H21N5S.HI/c1-12-8-10-23-15(12)11-20-17(18-2)19-9-7-16-21-13-5-3-4-6-14(13)22-16;/h3-6,8,10H,7,9,11H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVFYOQQCYNXQZDX-UHFFFAOYSA-N
XLogP3.46
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.46
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

2-(1H-benzimidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 66527309
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266411
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
N-(1H-benzimidazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)methanamine
CID 66526943
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987606
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893548) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1nc2ccccc2[nH]1)NCc1sccc1C.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VFYOQQCYNXQZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S.HI/c1-12-8-10-23-15(12)11-20-17(18-2)19-9-7-16-21-13-5-3-4-6-14(13)22-16;/h3-6,8,10H,7,9,11H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 455.37 g/mol, XLogP of 3.46, 5 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]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).