1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C14H19F3N6S — CID 111915213

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cn2ccsc2n1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19F3N6S/c1-18-12(19-6-11-8-23-4-5-24-13(23)21-11)20-10-2-3-22(7-10)9-14(15,16)17/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,18,19,20)
InChIKeyPSTKCFMFSYNBFB-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.70
Rot. Bonds4

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915213) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915213
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cn2ccsc2n1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H19F3N6S/c1-18-12(19-6-11-8-23-4-5-24-13(23)21-11)20-10-2-3-22(7-10)9-14(15,16)17/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,18,19,20)
InChIKeyPSTKCFMFSYNBFB-UHFFFAOYSA-N
XLogP1.70
TPSA56.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915213) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1cn2ccsc2n1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is PSTKCFMFSYNBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-18-12(19-6-11-8-23-4-5-24-13(23)21-11)20-10-2-3-22(7-10)9-14(15,16)17/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 360.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).