1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine

C15H25N3S — CID 111496122

IUPAC1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
SMILESCCCN/C(=N/CC(C)Sc1ccccc1)NCC
InChIInChI=1S/C15H25N3S/c1-4-11-17-15(16-5-2)18-12-13(3)19-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18)
InChIKeyBSYADGHFHCEBPI-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.13
Rot. Bonds7

About 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine

1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine (PubChem CID 111496122) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
PubChem CID111496122
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
SMILESCCCN/C(=N/CC(C)Sc1ccccc1)NCC
InChIInChI=1S/C15H25N3S/c1-4-11-17-15(16-5-2)18-12-13(3)19-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18)
InChIKeyBSYADGHFHCEBPI-UHFFFAOYSA-N
XLogP3.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.13
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111987659
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111676998
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111991728
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine?
The IUPAC name of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine (CID 111496122) is 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine is CCCN/C(=N/CC(C)Sc1ccccc1)NCC.
What is the InChIKey of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine?
The InChIKey is BSYADGHFHCEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-4-11-17-15(16-5-2)18-12-13(3)19-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine?
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine has a molecular weight of 279.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine is sourced from PubChem (CID 111496122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).