1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine

C16H33N3OS — CID 109438691

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

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine (PubChem CID 109438691) has the molecular formula C16H33N3OS and a molecular weight of 315.53 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
PubChem CID109438691
Molecular FormulaC16H33N3OS
Molecular Weight315.53 g/mol
Exact Mass315.23
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H33N3OS/c1-5-17-16(18-11-10-13(3)4)19-14-8-7-9-15(12-14)21(20)6-2/h13-15H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyVLIPPMSQUWOAMC-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

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437886
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438543
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine (CID 109438691) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine is CCN/C(=N\CCC(C)C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine?
The InChIKey is VLIPPMSQUWOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS/c1-5-17-16(18-11-10-13(3)4)19-14-8-7-9-15(12-14)21(20)6-2/h13-15H,5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine 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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 109438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).