1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C18H29FN4OS — CID 111567419

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H29FN4OS/c1-18(2,23-9-11-24-12-10-23)14-22-17(20-3)21-8-13-25-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyREGAZNYWXWEBKS-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.19
Rot. Bonds7

About 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111567419) has the molecular formula C18H29FN4OS and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111567419
Molecular FormulaC18H29FN4OS
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(\NCCSc1ccc(F)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H29FN4OS/c1-18(2,23-9-11-24-12-10-23)14-22-17(20-3)21-8-13-25-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyREGAZNYWXWEBKS-UHFFFAOYSA-N
XLogP2.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.19
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-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314521
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315185
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111965687
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111784291
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313726
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111578000
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111841688
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111765418
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111567419) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(\NCCSc1ccc(F)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is REGAZNYWXWEBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4OS/c1-18(2,23-9-11-24-12-10-23)14-22-17(20-3)21-8-13-25-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 368.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111567419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).