1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C16H33N3OS — CID 109440055

IUPAC1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H33N3OS/c1-5-13(6-2)12-18-16(17-4)19-14-9-8-10-15(11-14)21(20)7-3/h13-15H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyDJLQCUSYXINJTH-UHFFFAOYSA-N
MW315.53 g/mol
LogP2.67
Rot. Bonds7

About 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109440055) has the molecular formula C16H33N3OS and a molecular weight of 315.53 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109440055
Molecular FormulaC16H33N3OS
Molecular Weight315.53 g/mol
Exact Mass315.23
IUPAC Name1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H33N3OS/c1-5-13(6-2)12-18-16(17-4)19-14-9-8-10-15(11-14)21(20)7-3/h13-15H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyDJLQCUSYXINJTH-UHFFFAOYSA-N
XLogP2.67
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 52.67
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-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109440201
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109440055) is 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCC(CC)CN/C(=N\C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is DJLQCUSYXINJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS/c1-5-13(6-2)12-18-16(17-4)19-14-9-8-10-15(11-14)21(20)7-3/h13-15H,5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 315.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109440055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).