2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine

C17H27N3OS — CID 111138475

IUPAC2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCSCc1ccc(C)cc1)NCC1CCCO1
InChIInChI=1S/C17H27N3OS/c1-14-5-7-15(8-6-14)13-22-11-9-19-17(18-2)20-12-16-4-3-10-21-16/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyZKFMBSOFZUWQPX-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138475) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138475
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCSCc1ccc(C)cc1)NCC1CCCO1
InChIInChI=1S/C17H27N3OS/c1-14-5-7-15(8-6-14)13-22-11-9-19-17(18-2)20-12-16-4-3-10-21-16/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyZKFMBSOFZUWQPX-UHFFFAOYSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

2-methyl-1-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111138833
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139027
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
CID 111226066
2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111789075
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137233
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111138475) is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCCSCc1ccc(C)cc1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is ZKFMBSOFZUWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14-5-7-15(8-6-14)13-22-11-9-19-17(18-2)20-12-16-4-3-10-21-16/h5-8,16H,3-4,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 321.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).