1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine

C11H25N3S — CID 110978587

IUPAC1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCSC
InChIInChI=1S/C11H25N3S/c1-5-12-11(14-8-9-15-4)13-7-6-10(2)3/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyCZLGSMCRCQHXJE-UHFFFAOYSA-N
MW231.41 g/mol
LogP1.95
Rot. Bonds7

About 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine (PubChem CID 110978587) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
PubChem CID110978587
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCSC
InChIInChI=1S/C11H25N3S/c1-5-12-11(14-8-9-15-4)13-7-6-10(2)3/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyCZLGSMCRCQHXJE-UHFFFAOYSA-N
XLogP1.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778682
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344152

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine (CID 110978587) is 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCC(C)C)NCCSC.
What is the InChIKey of 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is CZLGSMCRCQHXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-5-12-11(14-8-9-15-4)13-7-6-10(2)3/h10H,5-9H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 231.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 110978587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).