1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine

C11H19N3S2 — CID 111343647

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCSC
InChIInChI=1S/C11H19N3S2/c1-3-12-11(13-5-7-15-2)14-8-10-4-6-16-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,14)
InChIKeyDOPHRPPYXYNSST-UHFFFAOYSA-N
MW257.43 g/mol
LogP2.17
Rot. Bonds6

About 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111343647) has the molecular formula C11H19N3S2 and a molecular weight of 257.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111343647
Molecular FormulaC11H19N3S2
Molecular Weight257.43 g/mol
Exact Mass257.10
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCSC
InChIInChI=1S/C11H19N3S2/c1-3-12-11(13-5-7-15-2)14-8-10-4-6-16-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,14)
InChIKeyDOPHRPPYXYNSST-UHFFFAOYSA-N
XLogP2.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344057
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999714
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine (CID 111343647) is 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCCSC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is DOPHRPPYXYNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S2/c1-3-12-11(13-5-7-15-2)14-8-10-4-6-16-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 257.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111343647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).