1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C15H27N5S — CID 109403995

IUPAC1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(N(C)C)n1
InChIInChI=1S/C15H27N5S/c1-16-15(17-10-5-6-11-21-4)18-12-13-8-7-9-14(19-13)20(2)3/h7-9H,5-6,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyJQGVCXXDUPPFMT-UHFFFAOYSA-N
MW309.48 g/mol
LogP1.96
Rot. Bonds8

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 109403995) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID109403995
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC Name1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(N(C)C)n1
InChIInChI=1S/C15H27N5S/c1-16-15(17-10-5-6-11-21-4)18-12-13-8-7-9-14(19-13)20(2)3/h7-9H,5-6,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyJQGVCXXDUPPFMT-UHFFFAOYSA-N
XLogP1.96
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.96
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'}

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Related Compounds

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401497
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109401421
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402653
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 109402723
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 84590629
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345994
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404080
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 109407268

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 109403995) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1cccc(N(C)C)n1.
What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is JQGVCXXDUPPFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-16-15(17-10-5-6-11-21-4)18-12-13-8-7-9-14(19-13)20(2)3/h7-9H,5-6,10-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 109403995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).