1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C14H24IN3S — CID 111626015

IUPAC1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccccc1.I
InChIInChI=1S/C14H23N3S.HI/c1-15-14(16-10-6-7-11-18-2)17-12-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyANMUDIJXYHXFFF-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.11
Rot. Bonds7

About 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626015) has the molecular formula C14H24IN3S and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626015
Molecular FormulaC14H24IN3S
Molecular Weight393.34 g/mol
Exact Mass393.07
IUPAC Name1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccccc1.I
InChIInChI=1S/C14H23N3S.HI/c1-15-14(16-10-6-7-11-18-2)17-12-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyANMUDIJXYHXFFF-UHFFFAOYSA-N
XLogP3.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111344812
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111628427
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626015) is 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is ANMUDIJXYHXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S.HI/c1-15-14(16-10-6-7-11-18-2)17-12-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 393.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).