1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine

C19H30FN5OS — CID 111345331

IUPAC1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCSC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN5OS/c1-3-21-19(23-10-15-27-2)22-9-8-18(26)25-13-11-24(12-14-25)17-6-4-16(20)5-7-17/h4-7H,3,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyWIAFPIYCBXRSBV-UHFFFAOYSA-N
MW395.55 g/mol
LogP1.78
Rot. Bonds8

About 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine

1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine (PubChem CID 111345331) has the molecular formula C19H30FN5OS and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
PubChem CID111345331
Molecular FormulaC19H30FN5OS
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCSC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H30FN5OS/c1-3-21-19(23-10-15-27-2)22-9-8-18(26)25-13-11-24(12-14-25)17-6-4-16(20)5-7-17/h4-7H,3,8-15H2,1-2H3,(H2,21,22,23)
InChIKeyWIAFPIYCBXRSBV-UHFFFAOYSA-N
XLogP1.78
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 51.78
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

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950843
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525098
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111149984
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 111149983
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530488
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346330
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316616
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine (CID 111345331) is 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCSC)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine?
The InChIKey is WIAFPIYCBXRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5OS/c1-3-21-19(23-10-15-27-2)22-9-8-18(26)25-13-11-24(12-14-25)17-6-4-16(20)5-7-17/h4-7H,3,8-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine?
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine has a molecular weight of 395.55 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).