1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H29F3N4OS — CID 111915759

IUPAC1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(C)CSc1ccccc1OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4OS/c1-14(12-28-17-7-5-4-6-16(17)27-3)10-24-18(23-2)25-15-8-9-26(11-15)13-19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyZEUOAQCVWRDFEE-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds8

About 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915759) has the molecular formula C19H29F3N4OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915759
Molecular FormulaC19H29F3N4OS
Molecular Weight418.53 g/mol
Exact Mass418.20
IUPAC Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(C)CSc1ccccc1OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4OS/c1-14(12-28-17-7-5-4-6-16(17)27-3)10-24-18(23-2)25-15-8-9-26(11-15)13-19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyZEUOAQCVWRDFEE-UHFFFAOYSA-N
XLogP3.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111322785
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368140
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914603
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111564636
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111308934
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111682998
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109438280
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915759) is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC(C)CSc1ccccc1OC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ZEUOAQCVWRDFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4OS/c1-14(12-28-17-7-5-4-6-16(17)27-3)10-24-18(23-2)25-15-8-9-26(11-15)13-19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 418.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).