1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C12H21IN4OS — CID 111344354

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(OC)nc1.I
InChIInChI=1S/C12H20N4OS.HI/c1-13-12(14-6-7-18-3)16-9-10-4-5-11(17-2)15-8-10;/h4-5,8H,6-7,9H2,1-3H3,(H2,13,14,16);1H
InChIKeyLKCCNIWHCKKDBE-UHFFFAOYSA-N
MW396.30 g/mol
LogP1.74
Rot. Bonds6

About 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344354) has the molecular formula C12H21IN4OS and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344354
Molecular FormulaC12H21IN4OS
Molecular Weight396.30 g/mol
Exact Mass396.05
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccc(OC)nc1.I
InChIInChI=1S/C12H20N4OS.HI/c1-13-12(14-6-7-18-3)16-9-10-4-5-11(17-2)15-8-10;/h4-5,8H,6-7,9H2,1-3H3,(H2,13,14,16);1H
InChIKeyLKCCNIWHCKKDBE-UHFFFAOYSA-N
XLogP1.74
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627633
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943028
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 110954680
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
1-(3-ethoxypropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111222146
1-(cyclopropylmethyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
1-(2-ethylbutyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111891770
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111339341
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345994
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899298

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344354) is 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCc1ccc(OC)nc1.I.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is LKCCNIWHCKKDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS.HI/c1-13-12(14-6-7-18-3)16-9-10-4-5-11(17-2)15-8-10;/h4-5,8H,6-7,9H2,1-3H3,(H2,13,14,16);1H.
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 396.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).