1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine

C14H23N3OS — CID 111282719

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)N(C)Cc1ccccc1OC
InChIInChI=1S/C14H23N3OS/c1-15-14(16-9-10-19-4)17(2)11-12-7-5-6-8-13(12)18-3/h5-8H,9-11H2,1-4H3,(H,15,16)
InChIKeyBUCYYTOUWZPAHO-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.07
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111282719) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111282719
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)N(C)Cc1ccccc1OC
InChIInChI=1S/C14H23N3OS/c1-15-14(16-9-10-19-4)17(2)11-12-7-5-6-8-13(12)18-3/h5-8H,9-11H2,1-4H3,(H,15,16)
InChIKeyBUCYYTOUWZPAHO-UHFFFAOYSA-N
XLogP2.07
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282667
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine (CID 111282719) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)N(C)Cc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is BUCYYTOUWZPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-15-14(16-9-10-19-4)17(2)11-12-7-5-6-8-13(12)18-3/h5-8H,9-11H2,1-4H3,(H,15,16).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 281.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111282719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).