2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine

C15H25N3S — CID 111627178

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(C)c1
InChIInChI=1S/C15H25N3S/c1-13-7-6-8-14(11-13)12-18-15(16-2)17-9-4-5-10-19-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeyFANCKFTZUQJGJL-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627178) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627178
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1cccc(C)c1
InChIInChI=1S/C15H25N3S/c1-13-7-6-8-14(11-13)12-18-15(16-2)17-9-4-5-10-19-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeyFANCKFTZUQJGJL-UHFFFAOYSA-N
XLogP2.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111627178) is 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is FANCKFTZUQJGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-13-7-6-8-14(11-13)12-18-15(16-2)17-9-4-5-10-19-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 279.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).