1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C11H18F3N5S — CID 21298743

IUPAC1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN
InChIInChI=1S/C11H18F3N5S/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14/h2-6,15H2,1H3,(H3,16,17,18,19)
InChIKeyZSOLIOBUOUMZPH-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.02
Rot. Bonds6

About 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298743) has the molecular formula C11H18F3N5S and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298743
Molecular FormulaC11H18F3N5S
Molecular Weight309.36 g/mol
Exact Mass309.12
IUPAC Name1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN
InChIInChI=1S/C11H18F3N5S/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14/h2-6,15H2,1H3,(H3,16,17,18,19)
InChIKeyZSOLIOBUOUMZPH-UHFFFAOYSA-N
XLogP2.02
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298743) is 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN.
What is the InChIKey of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ZSOLIOBUOUMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5S/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14/h2-6,15H2,1H3,(H3,16,17,18,19).
What are the key properties of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 309.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).