2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C18H29N3OS — CID 111515791

IUPAC2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H29N3OS/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21)
InChIKeyYQDGJADELZVYLQ-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.13
Rot. Bonds5

About 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111515791) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111515791
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C
InChIInChI=1S/C18H29N3OS/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21)
InChIKeyYQDGJADELZVYLQ-UHFFFAOYSA-N
XLogP3.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515744
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518069
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111519088
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516379
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493971

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111515791) is 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is C/N=C(/NCC1(SC)CCOCC1)NC(C)c1ccccc1C.
What is the InChIKey of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is YQDGJADELZVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-14-7-5-6-8-16(14)15(2)21-17(19-3)20-13-18(23-4)9-11-22-12-10-18/h5-8,15H,9-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 335.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111515791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).