2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C13H20F3N5S — CID 111915006

IUPAC2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N5S/c1-9-18-5-11(22-9)6-19-12(17-2)20-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,19,20)
InChIKeyJXEDODWGJUZWKM-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.75
Rot. Bonds4

About 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915006) has the molecular formula C13H20F3N5S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915006
Molecular FormulaC13H20F3N5S
Molecular Weight335.40 g/mol
Exact Mass335.14
IUPAC Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N5S/c1-9-18-5-11(22-9)6-19-12(17-2)20-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,19,20)
InChIKeyJXEDODWGJUZWKM-UHFFFAOYSA-N
XLogP1.75
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.75
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'}

Analyze 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915006) is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1cnc(C)s1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is JXEDODWGJUZWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5S/c1-9-18-5-11(22-9)6-19-12(17-2)20-10-3-4-21(7-10)8-13(14,15)16/h5,10H,3-4,6-8H2,1-2H3,(H2,17,19,20).
What are the key properties of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 335.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).