2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

C20H29N5S — CID 111676886

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H29N5S/c1-5-21-20(23-14-16(2)26-18-11-7-6-8-12-18)24-15-17-10-9-13-22-19(17)25(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyFJVPRRVJTDHEHU-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.38
Rot. Bonds8

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676886) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676886
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H29N5S/c1-5-21-20(23-14-16(2)26-18-11-7-6-8-12-18)24-15-17-10-9-13-22-19(17)25(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyFJVPRRVJTDHEHU-UHFFFAOYSA-N
XLogP3.38
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621923
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715637
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203378
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493539
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606211
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552643
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111676886) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\Cc1cccnc1N(C)C)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is FJVPRRVJTDHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-5-21-20(23-14-16(2)26-18-11-7-6-8-12-18)24-15-17-10-9-13-22-19(17)25(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,21,23,24).
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).