1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

C17H27N3O2S — CID 111622018

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H27N3O2S/c1-13-4-6-16(7-5-13)14(2)10-19-17(18-3)20-11-15-8-9-23(21,22)12-15/h4-7,14-15H,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyILLBNGRNMBBSBH-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.70
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (PubChem CID 111622018) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
PubChem CID111622018
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H27N3O2S/c1-13-4-6-16(7-5-13)14(2)10-19-17(18-3)20-11-15-8-9-23(21,22)12-15/h4-7,14-15H,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyILLBNGRNMBBSBH-UHFFFAOYSA-N
XLogP1.70
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.70
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

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703625
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111622539
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111621621
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603131
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111719326

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (CID 111622018) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is C/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The InChIKey is ILLBNGRNMBBSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13-4-6-16(7-5-13)14(2)10-19-17(18-3)20-11-15-8-9-23(21,22)12-15/h4-7,14-15H,8-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine has a molecular weight of 337.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111622018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).