1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole

C10H18F3N5S — CID 70575970

IUPAC1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole
SMILESCC(CCN)N/C(N)=N/CC(F)(F)F.c1cscn1
InChIInChI=1S/C7H15F3N4.C3H3NS/c1-5(2-3-11)14-6(12)13-4-7(8,9)10;1-2-5-3-4-1/h5H,2-4,11H2,1H3,(H3,12,13,14);1-3H
InChIKeyQPYZMTRYZYKHPM-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.33
Rot. Bonds4

About 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole

1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole (PubChem CID 70575970) has the molecular formula C10H18F3N5S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole
PubChem CID70575970
Molecular FormulaC10H18F3N5S
Molecular Weight297.35 g/mol
Exact Mass297.12
IUPAC Name1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole
SMILESCC(CCN)N/C(N)=N/CC(F)(F)F.c1cscn1
InChIInChI=1S/C7H15F3N4.C3H3NS/c1-5(2-3-11)14-6(12)13-4-7(8,9)10;1-2-5-3-4-1/h5H,2-4,11H2,1H3,(H3,12,13,14);1-3H
InChIKeyQPYZMTRYZYKHPM-UHFFFAOYSA-N
XLogP1.33
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
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 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole?
The IUPAC name of 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole (CID 70575970) is 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole?
The canonical SMILES for 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole is CC(CCN)N/C(N)=N/CC(F)(F)F.c1cscn1.
What is the InChIKey of 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole?
The InChIKey is QPYZMTRYZYKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N4.C3H3NS/c1-5(2-3-11)14-6(12)13-4-7(8,9)10;1-2-5-3-4-1/h5H,2-4,11H2,1H3,(H3,12,13,14);1-3H.
What are the key properties of 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole?
1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole has a molecular weight of 297.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine;1,3-thiazole is sourced from PubChem (CID 70575970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).