1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C9H14F3N5S — CID 21298821

IUPAC1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)5-15-7(14)17-8-16-6(4-18-8)2-1-3-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyXSHXAYGWGWMFKD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.32
Rot. Bonds5

About 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298821) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298821
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)5-15-7(14)17-8-16-6(4-18-8)2-1-3-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyXSHXAYGWGWMFKD-UHFFFAOYSA-N
XLogP1.32
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.32
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'}

Analyze 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)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

N-cyano-5-(2-guanidinothiazol-4-yl)pentanoamidine
CID 12805998
4-(3-Aminopropyl)-1,3-Thiazol-2-Amine Dihydrochloride
CID 47000672
2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
2-Isopropylamino-4-ethylthiazole
CID 58336980
2-[2-(2,2,2-Trifluoroethyl)guanidino]-4-[(2-aminoethyl)thiomethyl]thiazole
CID 14182086
1-[4-[4-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186927
1-[4-[5-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186928
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-[3-(2,2,2-trifluoroethyl)thioureido]butyl)thiazole
CID 20240509
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 20530381
1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
CID 21298696
1-[4-[4-[[Amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298706
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-aminobutyl)thiazole
CID 21298710

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298821) is 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is XSHXAYGWGWMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c10-9(11,12)5-15-7(14)17-8-16-6(4-18-8)2-1-3-13/h4H,1-3,5,13H2,(H3,14,15,16,17).
What are the key properties of 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 281.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).