1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine

C22H31N3OS — CID 111831101

IUPAC1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31N3OS/c1-22(2,3)27(26)16-15-24-21(23-4)25-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyQRZRTGGOXRIAPR-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.53
Rot. Bonds7

About 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine

1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine (PubChem CID 111831101) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
PubChem CID111831101
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31N3OS/c1-22(2,3)27(26)16-15-24-21(23-4)25-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyQRZRTGGOXRIAPR-UHFFFAOYSA-N
XLogP3.53
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111356963
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111357216
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505
1-(2,2-diphenylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111356803
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954
N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850
1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111826455

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine (CID 111831101) is 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine is C/N=C(\NCCS(=O)C(C)(C)C)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine?
The InChIKey is QRZRTGGOXRIAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-22(2,3)27(26)16-15-24-21(23-4)25-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine?
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine has a molecular weight of 385.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine is sourced from PubChem (CID 111831101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).