1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C19H28FN3OS — CID 111756144

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H28FN3OS/c1-19(2)16(15-9-11-24-17(15)19)23-18(21-3)22-10-4-12-25-14-7-5-13(20)6-8-14/h5-8,15-17H,4,9-12H2,1-3H3,(H2,21,22,23)
InChIKeyHZAHEWASBQOTDK-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.29
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 111756144) has the molecular formula C19H28FN3OS and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID111756144
Molecular FormulaC19H28FN3OS
Molecular Weight365.52 g/mol
Exact Mass365.19
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H28FN3OS/c1-19(2)16(15-9-11-24-17(15)19)23-18(21-3)22-10-4-12-25-14-7-5-13(20)6-8-14/h5-8,15-17H,4,9-12H2,1-3H3,(H2,21,22,23)
InChIKeyHZAHEWASBQOTDK-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.29
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111756331
1-(3-cyclohexyloxypropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111756321
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111310823
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine
CID 119153121
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119153120
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
CID 111756180
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 111756144) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is C/N=C(\NCCCSc1ccc(F)cc1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is HZAHEWASBQOTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3OS/c1-19(2)16(15-9-11-24-17(15)19)23-18(21-3)22-10-4-12-25-14-7-5-13(20)6-8-14/h5-8,15-17H,4,9-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 365.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 111756144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).