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

C16H29F3N4OS — CID 111690084

IUPAC1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H29F3N4OS/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)
InChIKeyPLWBEDFDUZOKCT-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.09
Rot. Bonds6

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

1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111690084) has the molecular formula C16H29F3N4OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111690084
Molecular FormulaC16H29F3N4OS
Molecular Weight382.50 g/mol
Exact Mass382.20
IUPAC Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H29F3N4OS/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)
InChIKeyPLWBEDFDUZOKCT-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.09
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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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?
The IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111690084) is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is PLWBEDFDUZOKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4OS/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).
What are the key properties of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 382.50 g/mol, XLogP of 2.09, 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 is sourced from PubChem (CID 111690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).