1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine

C17H29N3OS2 — CID 109438585

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H29N3OS2/c1-4-18-17(19-12-16-13(3)9-10-22-16)20-14-7-6-8-15(11-14)23(21)5-2/h9-10,14-15H,4-8,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyVYPACANFBGWQQJ-UHFFFAOYSA-N
MW355.57 g/mol
LogP3.19
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 109438585) has the molecular formula C17H29N3OS2 and a molecular weight of 355.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID109438585
Molecular FormulaC17H29N3OS2
Molecular Weight355.57 g/mol
Exact Mass355.18
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H29N3OS2/c1-4-18-17(19-12-16-13(3)9-10-22-16)20-14-7-6-8-15(11-14)23(21)5-2/h9-10,14-15H,4-8,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyVYPACANFBGWQQJ-UHFFFAOYSA-N
XLogP3.19
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 53.19
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440936
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587
3-ethylsulfinyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 71861678
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109438781

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 109438585) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is VYPACANFBGWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS2/c1-4-18-17(19-12-16-13(3)9-10-22-16)20-14-7-6-8-15(11-14)23(21)5-2/h9-10,14-15H,4-8,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 355.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 109438585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).