1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H27IN4S — CID 111893848

IUPAC1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)Cc1ccccc1)NCc1sccc1C.I
InChIInChI=1S/C18H26N4S.HI/c1-15-9-12-23-17(15)13-21-18(19-2)20-10-11-22(3)14-16-7-5-4-6-8-16;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXKQTUNBGAOJVPE-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.47
Rot. Bonds7

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

1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893848) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893848
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)Cc1ccccc1)NCc1sccc1C.I
InChIInChI=1S/C18H26N4S.HI/c1-15-9-12-23-17(15)13-21-18(19-2)20-10-11-22(3)14-16-7-5-4-6-8-16;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXKQTUNBGAOJVPE-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893965
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899155
1-[2-[benzyl(methyl)amino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232999
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893796
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893338
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893848) is 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN(C)Cc1ccccc1)NCc1sccc1C.I.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XKQTUNBGAOJVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-15-9-12-23-17(15)13-21-18(19-2)20-10-11-22(3)14-16-7-5-4-6-8-16;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).