2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C20H28FN5S — CID 109402266

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H28FN5S/c1-4-22-20(24-15-17-7-5-8-19(25-17)26(2)3)23-13-6-14-27-18-11-9-16(21)10-12-18/h5,7-12H,4,6,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyFADPZCROZZKQDG-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.52
Rot. Bonds9

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 109402266) has the molecular formula C20H28FN5S and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID109402266
Molecular FormulaC20H28FN5S
Molecular Weight389.54 g/mol
Exact Mass389.20
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H28FN5S/c1-4-22-20(24-15-17-7-5-8-19(25-17)26(2)3)23-13-6-14-27-18-11-9-16(21)10-12-18/h5,7-12H,4,6,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyFADPZCROZZKQDG-UHFFFAOYSA-N
XLogP3.52
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine
CID 109403760
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 109403759
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111310990
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 109402266) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is FADPZCROZZKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5S/c1-4-22-20(24-15-17-7-5-8-19(25-17)26(2)3)23-13-6-14-27-18-11-9-16(21)10-12-18/h5,7-12H,4,6,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 389.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 109402266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).