2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C15H25IN4OS — CID 111493971

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H24N4OS.HI/c1-16-14(18-11-13-5-3-4-8-17-13)19-12-15(21-2)6-9-20-10-7-15;/h3-5,8H,6-7,9-12H2,1-2H3,(H2,16,18,19);1H
InChIKeyFIXJTPOJXIUOLG-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.28
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111493971) has the molecular formula C15H25IN4OS and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111493971
Molecular FormulaC15H25IN4OS
Molecular Weight436.36 g/mol
Exact Mass436.08
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H24N4OS.HI/c1-16-14(18-11-13-5-3-4-8-17-13)19-12-15(21-2)6-9-20-10-7-15;/h3-5,8H,6-7,9-12H2,1-2H3,(H2,16,18,19);1H
InChIKeyFIXJTPOJXIUOLG-UHFFFAOYSA-N
XLogP2.28
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970271
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111689985
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111493971) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FIXJTPOJXIUOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.HI/c1-16-14(18-11-13-5-3-4-8-17-13)19-12-15(21-2)6-9-20-10-7-15;/h3-5,8H,6-7,9-12H2,1-2H3,(H2,16,18,19);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111493971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).