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

C14H27F3N4S — CID 111611334

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)NCC(C)(C)SC
InChIInChI=1S/C14H27F3N4S/c1-13(2,22-4)9-20-12(18-3)19-7-11-5-6-21(8-11)10-14(15,16)17/h11H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyCPGJDHPXMFNBQS-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.18
Rot. Bonds6

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

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111611334) has the molecular formula C14H27F3N4S and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111611334
Molecular FormulaC14H27F3N4S
Molecular Weight340.46 g/mol
Exact Mass340.19
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)NCC(C)(C)SC
InChIInChI=1S/C14H27F3N4S/c1-13(2,22-4)9-20-12(18-3)19-7-11-5-6-21(8-11)10-14(15,16)17/h11H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyCPGJDHPXMFNBQS-UHFFFAOYSA-N
XLogP2.18
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111611688
2-methyl-1-prop-2-ynyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 119149137
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111694590
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111611979
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114421
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127846
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111611334) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCC1CCN(CC(F)(F)F)C1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is CPGJDHPXMFNBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4S/c1-13(2,22-4)9-20-12(18-3)19-7-11-5-6-21(8-11)10-14(15,16)17/h11H,5-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 340.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111611334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).