1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C19H29FN4OS — CID 111147063

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C19H29FN4OS/c1-2-21-19(22-11-4-14-24-13-3-6-18(24)25)23-12-5-15-26-17-9-7-16(20)8-10-17/h7-10H,2-6,11-15H2,1H3,(H2,21,22,23)
InChIKeyNVSCHHNZQGXFBG-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147063) has the molecular formula C19H29FN4OS and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111147063
Molecular FormulaC19H29FN4OS
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C19H29FN4OS/c1-2-21-19(22-11-4-14-24-13-3-6-18(24)25)23-12-5-15-26-17-9-7-16(20)8-10-17/h7-10H,2-6,11-15H2,1H3,(H2,21,22,23)
InChIKeyNVSCHHNZQGXFBG-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.88
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-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968409
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146886
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111787969
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147063) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is NVSCHHNZQGXFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4OS/c1-2-21-19(22-11-4-14-24-13-3-6-18(24)25)23-12-5-15-26-17-9-7-16(20)8-10-17/h7-10H,2-6,11-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 380.53 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).