5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

C7H10F3N3S — CID 103364953

IUPAC5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESNc1cc(NCCCC(F)(F)F)sn1
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-12-6-4-5(11)13-14-6/h4,12H,1-3H2,(H2,11,13)
InChIKeyPSTBBWMCEOSPOJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.48
Rot. Bonds4

About 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364953) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364953
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESNc1cc(NCCCC(F)(F)F)sn1
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-12-6-4-5(11)13-14-6/h4,12H,1-3H2,(H2,11,13)
InChIKeyPSTBBWMCEOSPOJ-UHFFFAOYSA-N
XLogP2.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364953) is 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is Nc1cc(NCCCC(F)(F)F)sn1.
What is the InChIKey of 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is PSTBBWMCEOSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-12-6-4-5(11)13-14-6/h4,12H,1-3H2,(H2,11,13).
What are the key properties of 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 225.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).