1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine

C22H29N3O2S — CID 111233857

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O2S/c1-23-22(25-16-18-13-15-28(26,27)17-18)24-14-12-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H2,23,24,25)
InChIKeySBDCDDTZMZREFH-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.81
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine (PubChem CID 111233857) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
PubChem CID111233857
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O2S/c1-23-22(25-16-18-13-15-28(26,27)17-18)24-14-12-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H2,23,24,25)
InChIKeySBDCDDTZMZREFH-UHFFFAOYSA-N
XLogP2.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.81
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-[3-[benzyl(methyl)amino]butyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111719326
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390198
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622018
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395840
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603131
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine (CID 111233857) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine is C/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine?
The InChIKey is SBDCDDTZMZREFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-23-22(25-16-18-13-15-28(26,27)17-18)24-14-12-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine has a molecular weight of 399.56 g/mol, XLogP of 2.81, 7 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]-3-(3,3-diphenylpropyl)-2-methylguanidine is sourced from PubChem (CID 111233857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).