2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine

C19H34N4S — CID 111373575

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCSc1ccccc1
InChIInChI=1S/C19H34N4S/c1-4-20-19(21-14-10-11-16-23(5-2)6-3)22-15-17-24-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17H2,1-3H3,(H2,20,21,22)
InChIKeyWCCTYWJQWOSJLD-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.46
Rot. Bonds12

About 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine

2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373575) has the molecular formula C19H34N4S and a molecular weight of 350.58 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373575
Molecular FormulaC19H34N4S
Molecular Weight350.58 g/mol
Exact Mass350.25
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCSc1ccccc1
InChIInChI=1S/C19H34N4S/c1-4-20-19(21-14-10-11-16-23(5-2)6-3)22-15-17-24-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17H2,1-3H3,(H2,20,21,22)
InChIKeyWCCTYWJQWOSJLD-UHFFFAOYSA-N
XLogP3.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.46
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

2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111223468
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine (CID 111373575) is 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CCCCN(CC)CC)NCCSc1ccccc1.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is WCCTYWJQWOSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S/c1-4-20-19(21-14-10-11-16-23(5-2)6-3)22-15-17-24-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 350.58 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).