1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine

C12H25N3O2S2 — CID 111529771

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCC(SC)C1
InChIInChI=1S/C12H25N3O2S2/c1-4-13-12(14-7-8-19(3,16)17)15-10-5-6-11(9-10)18-2/h10-11H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeySZMVBSGUTRDLMV-UHFFFAOYSA-N
MW307.49 g/mol
LogP0.87
Rot. Bonds6

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine (PubChem CID 111529771) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
PubChem CID111529771
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCC(SC)C1
InChIInChI=1S/C12H25N3O2S2/c1-4-13-12(14-7-8-19(3,16)17)15-10-5-6-11(9-10)18-2/h10-11H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeySZMVBSGUTRDLMV-UHFFFAOYSA-N
XLogP0.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530430
3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111530760
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530743
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530391

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine (CID 111529771) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CCS(C)(=O)=O)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is SZMVBSGUTRDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-4-13-12(14-7-8-19(3,16)17)15-10-5-6-11(9-10)18-2/h10-11H,4-9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 307.49 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111529771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).