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

C13H27N3S — CID 111529897

IUPAC1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(C)C)NC1CCC(SC)C1
InChIInChI=1S/C13H27N3S/c1-5-14-13(15-9-10(2)3)16-11-6-7-12(8-11)17-4/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyBYPCNZAVZAVPCA-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.48
Rot. Bonds5

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

1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529897) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529897
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(C)C)NC1CCC(SC)C1
InChIInChI=1S/C13H27N3S/c1-5-14-13(15-9-10(2)3)16-11-6-7-12(8-11)17-4/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyBYPCNZAVZAVPCA-UHFFFAOYSA-N
XLogP2.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.48
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-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529979
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529212
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530743
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982470
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
N-tert-butyl-2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]acetamide
CID 111528369
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529897) is 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC(C)C)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is BYPCNZAVZAVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-5-14-13(15-9-10(2)3)16-11-6-7-12(8-11)17-4/h10-12H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 257.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).