1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

C16H31N3OS — CID 111828765

IUPAC1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCS(=O)C(C)(C)C
InChIInChI=1S/C16H31N3OS/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14/h8H,5-7,9-13H2,1-4H3,(H2,17,18,19)
InChIKeyMXSFJNANANLEMO-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.59
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (PubChem CID 111828765) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
PubChem CID111828765
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCS(=O)C(C)(C)C
InChIInChI=1S/C16H31N3OS/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14/h8H,5-7,9-13H2,1-4H3,(H2,17,18,19)
InChIKeyMXSFJNANANLEMO-UHFFFAOYSA-N
XLogP2.59
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.59
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111209182
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836156
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (CID 111828765) is 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is C/N=C(/NCCC1=CCCCC1)NCCS(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The InChIKey is MXSFJNANANLEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14/h8H,5-7,9-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine has a molecular weight of 313.51 g/mol, XLogP of 2.59, 6 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-(cyclohexen-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).