1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C16H30F3IN4OS — CID 111690083

IUPAC1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4OS.HI/c1-3-20-14(21-11-15(25-2)5-8-24-9-6-15)22-13-4-7-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyJLHRUEFTJHXLAZ-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.71
Rot. Bonds6

About 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111690083) has the molecular formula C16H30F3IN4OS and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111690083
Molecular FormulaC16H30F3IN4OS
Molecular Weight510.41 g/mol
Exact Mass510.11
IUPAC Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4OS.HI/c1-3-20-14(21-11-15(25-2)5-8-24-9-6-15)22-13-4-7-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyJLHRUEFTJHXLAZ-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111690083) is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is JLHRUEFTJHXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4OS.HI/c1-3-20-14(21-11-15(25-2)5-8-24-9-6-15)22-13-4-7-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 510.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).