1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C18H24FN3O2S — CID 111567475

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCSc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O2S/c1-20-18(21-9-3-11-23-14-16-4-2-12-24-16)22-10-13-25-17-7-5-15(19)6-8-17/h2,4-8,12H,3,9-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyWLUPHKXOLQILIC-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.28
Rot. Bonds10

About 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111567475) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111567475
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCSc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O2S/c1-20-18(21-9-3-11-23-14-16-4-2-12-24-16)22-10-13-25-17-7-5-15(19)6-8-17/h2,4-8,12H,3,9-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyWLUPHKXOLQILIC-UHFFFAOYSA-N
XLogP3.28
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.28
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-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398428
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111567475) is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCCSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is WLUPHKXOLQILIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-20-18(21-9-3-11-23-14-16-4-2-12-24-16)22-10-13-25-17-7-5-15(19)6-8-17/h2,4-8,12H,3,9-11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 365.47 g/mol, XLogP of 3.28, 10 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]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111567475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).