1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

C15H26IN3S — CID 111492587

IUPAC1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSC)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-16-15(17-11-8-12-19-3)18(2)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,16,17);1H
InChIKeyGTLLFWPNWIWEJX-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.45
Rot. Bonds7

About 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111492587) has the molecular formula C15H26IN3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111492587
Molecular FormulaC15H26IN3S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSC)N(C)Cc1ccccc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-16-15(17-11-8-12-19-3)18(2)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,16,17);1H
InChIKeyGTLLFWPNWIWEJX-UHFFFAOYSA-N
XLogP3.45
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110951907
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111492587) is 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCSC)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is GTLLFWPNWIWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S.HI/c1-4-16-15(17-11-8-12-19-3)18(2)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 407.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).