1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine

C15H22FN3OS — CID 119155967

IUPAC1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1SC)NCC1(O)CCC1
InChIInChI=1S/C15H22FN3OS/c1-17-14(19-10-15(20)6-3-7-15)18-9-11-8-12(16)4-5-13(11)21-2/h4-5,8,20H,3,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyZUVLXAVKQZJMGQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.13
Rot. Bonds5

About 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine (PubChem CID 119155967) has the molecular formula C15H22FN3OS and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
PubChem CID119155967
Molecular FormulaC15H22FN3OS
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1SC)NCC1(O)CCC1
InChIInChI=1S/C15H22FN3OS/c1-17-14(19-10-15(20)6-3-7-15)18-9-11-8-12(16)4-5-13(11)21-2/h4-5,8,20H,3,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyZUVLXAVKQZJMGQ-UHFFFAOYSA-N
XLogP2.13
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119142253
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158201
1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
CID 119157022
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
CID 109446199
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 119155995
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119157060
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 119155994
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine (CID 119155967) is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1SC)NCC1(O)CCC1.
What is the InChIKey of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine?
The InChIKey is ZUVLXAVKQZJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS/c1-17-14(19-10-15(20)6-3-7-15)18-9-11-8-12(16)4-5-13(11)21-2/h4-5,8,20H,3,6-7,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine?
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine has a molecular weight of 311.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 119155967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).