1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine

C12H23N3S — CID 111527865

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NCC)NC1CCC(SC)C1
InChIInChI=1S/C12H23N3S/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)
InChIKeyHMSHRMBAFGZMQX-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.01
Rot. Bonds5

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine (PubChem CID 111527865) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine
PubChem CID111527865
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NCC)NC1CCC(SC)C1
InChIInChI=1S/C12H23N3S/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15)
InChIKeyHMSHRMBAFGZMQX-UHFFFAOYSA-N
XLogP2.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]guanidine
CID 95903131
2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine
CID 95903132
2-Methyl-1-(3-methylsulfanylcyclopentyl)guanidine
CID 103717321
1-(3-Methylsulfanylcyclopentyl)-2-propylguanidine
CID 105877977
1-Ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(thiolan-2-ylmethyl)guanidine
CID 109664191
2-Methyl-1-prop-2-enyl-3-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 109666574
2-Methyl-1-prop-2-enyl-3-(thiolan-2-ylmethyl)guanidine
CID 109666575
1-Ethyl-3-prop-2-enyl-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 109667174
1-Ethyl-3-prop-2-enyl-2-(thiolan-2-ylmethyl)guanidine
CID 109667175
2-Methyl-1-(2-prop-2-enylsulfanylethyl)-3-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 109667644
2-Methyl-1-(2-prop-2-enylsulfanylethyl)-3-(thiolan-2-ylmethyl)guanidine
CID 109667645
2-Methyl-1-[(2-methylthiolan-2-yl)methyl]-3-prop-2-enylguanidine
CID 109739655

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine (CID 111527865) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine is C=CC/N=C(\NCC)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine?
The InChIKey is HMSHRMBAFGZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine has a molecular weight of 241.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine is sourced from PubChem (CID 111527865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).