1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C15H25N3OS2 — CID 109439671

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccsc2)C1
InChIInChI=1S/C15H25N3OS2/c1-3-21(19)14-6-4-5-13(9-14)18-15(16-2)17-10-12-7-8-20-11-12/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyKKNYRKBGFXYUSE-UHFFFAOYSA-N
MW327.52 g/mol
LogP2.49
Rot. Bonds5

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 109439671) has the molecular formula C15H25N3OS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID109439671
Molecular FormulaC15H25N3OS2
Molecular Weight327.52 g/mol
Exact Mass327.14
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccsc2)C1
InChIInChI=1S/C15H25N3OS2/c1-3-21(19)14-6-4-5-13(9-14)18-15(16-2)17-10-12-7-8-20-11-12/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyKKNYRKBGFXYUSE-UHFFFAOYSA-N
XLogP2.49
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 52.49
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-cyclopentyl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110989877
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 109437513
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439087
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109438409

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 109439671) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccsc2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is KKNYRKBGFXYUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS2/c1-3-21(19)14-6-4-5-13(9-14)18-15(16-2)17-10-12-7-8-20-11-12/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 327.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 109439671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).