2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine

C14H22FN3OS — CID 111027900

IUPAC2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-11(10-19-2)18-14(16)17-8-3-9-20-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyPWSGDSKHWBOBBG-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.25
Rot. Bonds8

About 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine

2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111027900) has the molecular formula C14H22FN3OS and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111027900
Molecular FormulaC14H22FN3OS
Molecular Weight299.41 g/mol
Exact Mass299.15
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-11(10-19-2)18-14(16)17-8-3-9-20-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyPWSGDSKHWBOBBG-UHFFFAOYSA-N
XLogP2.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.25
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-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089362
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111072413
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111498002
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111027900) is 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CCCSc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is PWSGDSKHWBOBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS/c1-11(10-19-2)18-14(16)17-8-3-9-20-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 299.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111027900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).