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

C15H27F3N4OS — CID 111690132

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4OS/c1-19-13(20-10-14(24-2)4-7-23-8-5-14)21-12-3-6-22(9-12)11-15(16,17)18/h12H,3-11H2,1-2H3,(H2,19,20,21)
InChIKeyBJQLSIHAJHNPMK-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.70
Rot. Bonds5

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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111690132) has the molecular formula C15H27F3N4OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111690132
Molecular FormulaC15H27F3N4OS
Molecular Weight368.47 g/mol
Exact Mass368.19
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4OS/c1-19-13(20-10-14(24-2)4-7-23-8-5-14)21-12-3-6-22(9-12)11-15(16,17)18/h12H,3-11H2,1-2H3,(H2,19,20,21)
InChIKeyBJQLSIHAJHNPMK-UHFFFAOYSA-N
XLogP1.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.70
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 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111690132) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC1(SC)CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is BJQLSIHAJHNPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4OS/c1-19-13(20-10-14(24-2)4-7-23-8-5-14)21-12-3-6-22(9-12)11-15(16,17)18/h12H,3-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 368.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111690132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).