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

C18H31N3S — CID 111627768

IUPAC2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)(C)c1ccccc1C
InChIInChI=1S/C18H31N3S/c1-15-10-6-7-11-16(15)18(2,3)14-21-17(19-4)20-12-8-9-13-22-5/h6-7,10-11H,8-9,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyVJJOGFXUZYFJIS-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.58
Rot. Bonds8

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

2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627768) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627768
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)(C)c1ccccc1C
InChIInChI=1S/C18H31N3S/c1-15-10-6-7-11-16(15)18(2,3)14-21-17(19-4)20-12-8-9-13-22-5/h6-7,10-11H,8-9,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyVJJOGFXUZYFJIS-UHFFFAOYSA-N
XLogP3.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.58
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

2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629468
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 110940214
1-(2-ethoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111894276
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259451
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111628647
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111627768) is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC(C)(C)c1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is VJJOGFXUZYFJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-15-10-6-7-11-16(15)18(2,3)14-21-17(19-4)20-12-8-9-13-22-5/h6-7,10-11H,8-9,12-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 321.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).