1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine

C15H25N3S2 — CID 111343535

IUPAC1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCSC)NCCSc1ccc(C)cc1
InChIInChI=1S/C15H25N3S2/c1-4-16-15(17-9-11-19-3)18-10-12-20-14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18)
InChIKeyXBGHCUNSBLDDRV-UHFFFAOYSA-N
MW311.52 g/mol
LogP3.01
Rot. Bonds8

About 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine

1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine (PubChem CID 111343535) has the molecular formula C15H25N3S2 and a molecular weight of 311.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
PubChem CID111343535
Molecular FormulaC15H25N3S2
Molecular Weight311.52 g/mol
Exact Mass311.15
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCSC)NCCSc1ccc(C)cc1
InChIInChI=1S/C15H25N3S2/c1-4-16-15(17-9-11-19-3)18-10-12-20-14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18)
InChIKeyXBGHCUNSBLDDRV-UHFFFAOYSA-N
XLogP3.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 53.01
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-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343534
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 111776006
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine (CID 111343535) is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCSC)NCCSc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is XBGHCUNSBLDDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S2/c1-4-16-15(17-9-11-19-3)18-10-12-20-14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine?
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 311.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).