1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine

C14H23N3OS — CID 111274449

IUPAC1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCSC)N(C)CCOc1ccccc1
InChIInChI=1S/C14H23N3OS/c1-15-14(16-9-12-19-3)17(2)10-11-18-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,15,16)
InChIKeyBYAGZXKJBBPLGL-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.94
Rot. Bonds7

About 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine

1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine (PubChem CID 111274449) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
PubChem CID111274449
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCSC)N(C)CCOc1ccccc1
InChIInChI=1S/C14H23N3OS/c1-15-14(16-9-12-19-3)17(2)10-11-18-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,15,16)
InChIKeyBYAGZXKJBBPLGL-UHFFFAOYSA-N
XLogP1.94
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.94
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

3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
N-[2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111273615
2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111273347
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111273955
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111273954
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274392
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine (CID 111274449) is 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine is C/N=C(\NCCSC)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine?
The InChIKey is BYAGZXKJBBPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-15-14(16-9-12-19-3)17(2)10-11-18-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,15,16).
What are the key properties of 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine?
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine has a molecular weight of 281.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).