N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine

C8H12F3N3S2 — CID 70457990

IUPACN'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(SCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3S2/c9-8(10,11)5-15-7-14-4-6(16-7)3-13-2-1-12/h4,13H,1-3,5,12H2
InChIKeyNJBLIJWGDVFTLU-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.85
Rot. Bonds6

About N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine

N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70457990) has the molecular formula C8H12F3N3S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID70457990
Molecular FormulaC8H12F3N3S2
Molecular Weight271.33 g/mol
Exact Mass271.04
IUPAC NameN'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(SCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3S2/c9-8(10,11)5-15-7-14-4-6(16-7)3-13-2-1-12/h4,13H,1-3,5,12H2
InChIKeyNJBLIJWGDVFTLU-UHFFFAOYSA-N
XLogP1.85
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine 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 N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (CID 70457990) is N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is NCCNCc1cnc(SCC(F)(F)F)s1.
What is the InChIKey of N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is NJBLIJWGDVFTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S2/c9-8(10,11)5-15-7-14-4-6(16-7)3-13-2-1-12/h4,13H,1-3,5,12H2.
What are the key properties of N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 271.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).